CAS RN: 1209500-46-8
GsMTx4
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS1209500-46-8
- Purity/Analytical Methods: >99.0%
1209500-46-8 / 3-[77-[(2-aminoacetyl)amino]-30-[[4-amino-1-[[1-[[1-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-22,36,45,54,60,95-hexakis(4-aminobutyl)-4,13-bis(2-amino-2-oxoethyl)-39,86-dibenzyl-69-(3-carbamimidamidopropyl)-16,19-bis(carboxymethyl)-48-(hydroxymethyl)-89,92-bis(1H-indol-3-ylmethyl)-33,42,57,80-tetrakis(2-methylpropyl)-2,3a,5,11,14,17,20,23,32,35,38,41,44,47,50,53,56,59,62,68,71,78,81,84,87,90,93,96-octacosaoxo-a,27,28,74,75,99-hexathia-2a,3,6,12,15,18,21,24,31,34,37,40,43,46,49,52,55,58,61,67,70,79,82,85,88,91,94,97-octacosazapentacyclo[49.46.4.225,72.06,10.063,67]trihectan-83-yl]propanoic acid
GsMTx4 | RefChem:1086198 | H-Gly-DL-Cys(1)-DL-Leu-DL-Glu-DL-Phe-DL-Trp-DL-Trp-DL-Lys-DL-Cys(2)-DL-Asn-DL-Pro-DL-Asn-DL-Asp-DL-Asp-DL-Lys-DL-Cys(3)-DL-Cys(1)-DL-Arg-DL-Pro-DL-Lys-DL-Leu-DL-Lys-DL-Cys(2)-DL-Ser-DL-Lys-DL-Leu-DL-Phe-DL-Lys-DL-Leu-DL-Cys(3)-DL-Asn-DL-Phe-DL-Ser-DL-Phe-NH2
Basic Information
CAS
1209500-46-8
Multi CAS
Yes
Molecular Formula
C185H273N49O45S6
Molecular Weight
4096.000000
Exact Mass
4093.893800
SMILES
CC(C)CC1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC2CSSCC3C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(CSSCC(C(=O)NC(CSSCC(C(=O)N1)NC(=O)CN)C(=O)NC(C(=O)N4CCCC4C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N3)CCCCN)CC(C)C)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C5CCCN5C(=O)C(NC2=O)CC(=O)N)CC(=O)N)CC(=O)O)CC(=O)O)CCCCN)C(=O)NC(CC(=O)N)C(=O)NC(CC6=CC=CC=C6)C(=O)NC(CO)C(=O)NC(CC7=CC=CC=C7)C(=O)N)CC(C)C)CCCCN)CC8=CC=CC=C8)CC(C)C)CCCCN)CO)CCCCN)CC9=CNC1=CC=CC=C19)CC1=CNC2=CC=CC=C21)CC1=CC=CC=C1)CCC(=O)O
InChI
InChI=1S/C185H273N49O45S6/c1-98(2)72-121-160(255)203-114(54-27-33-65-188)156(251)229-141-96-284-283-95-140-178(273)225-134(84-147(195)239)184(279)234-71-39-60-144(234)182(277)224-131(83-146(194)238)170(265)222-133(86-151(245)246)172(267)223-132(85-150(243)244)171(266)206-116(56-29-35-67-190)158(253)230-142(97-285-282-94-139(177(272)221-130(82-145(193)237)169(264)218-127(79-105-46-19-12-20-47-105)166(261)226-136(91-236)174(269)211-120(152(196)247)76-102-40-13-9-14-41-102)231-163(258)124(75-101(7)8)214-153(248)112(52-25-31-63-186)204-164(259)125(77-103-42-15-10-16-43-103)217-162(257)123(74-100(5)6)213-154(249)113(53-26-32-64-187)207-173(268)135(90-235)227-179(141)274)180(275)232-138(176(271)210-119(58-37-69-199-185(197)198)183(278)233-70-38-59-143(233)181(276)209-117(155(250)212-121)57-30-36-68-191)93-281-280-92-137(202-148(240)87-192)175(270)215-122(73-99(3)4)161(256)208-118(61-62-149(241)242)159(254)216-126(78-104-44-17-11-18-45-104)165(260)219-129(81-107-89-201-111-51-24-22-49-109(107)111)168(263)220-128(80-106-88-200-110-50-23-21-48-108(106)110)167(262)205-115(157(252)228-140)55-28-34-66-189/h9-24,40-51,88-89,98-101,112-144,200-201,235-236H,25-39,52-87,90-97,186-192H2,1-8H3,(H2,193,237)(H2,194,238)(H2,195,239)(H2,196,247)(H,202,240)(H,203,255)(H,204,259)(H,205,262)(H,206,266)(H,207,268)(H,208,256)(H,209,276)(H,210,271)(H,211,269)(H,212,250)(H,213,249)(H,214,248)(H,215,270)(H,216,254)(H,217,257)(H,218,264)(H,219,260)(H,220,263)(H,221,272)(H,222,265)(H,223,267)(H,224,277)(H,225,273)(H,226,261)(H,227,274)(H,228,252)(H,229,251)(H,230,253)(H,231,258)(H,232,275)(H,241,242)(H,243,244)(H,245,246)(H4,197,198,199)
InChIKey
WVDNTWXIIKNMHY-UHFFFAOYSA-N
Synonyms
GsMTx4
RefChem:1086198
H-Gly-DL-Cys(1)-DL-Leu-DL-Glu-DL-Phe-DL-Trp-DL-Trp-DL-Lys-DL-Cys(2)-DL-Asn-DL-Pro-DL-Asn-DL-Asp-DL-Asp-DL-Lys-DL-Cys(3)-DL-Cys(1)-DL-Arg-DL-Pro-DL-Lys-DL-Leu-DL-Lys-DL-Cys(2)-DL-Ser-DL-Lys-DL-Leu-DL-Phe-DL-Lys-DL-Leu-DL-Cys(3)-DL-Asn-DL-Phe-DL-Ser-DL-Phe-NH2
SCHEMBL29365385
CHEBI:194078
Computed Properties
Structural Parameters
Heavy atom count
285
Aromatic heavy atom count
42
Fraction Csp3
0.56
Rotatable bonds
74
H-bond acceptors
56
H-bond donors
52
Molar refractivity
1058.29
TPSA
1543.06
LogP / Solubility
WLOGP
-10.31
MLOGP
-8.6
XLogP3
-12.7
Consensus LogP
-10.54
Log S (ESOL)
-13.97
Class (ESOL)
Insoluble
Log S (Ali)
-25.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.61
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-35.02
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10
Customers Also Viewed
-
4,7,10,13,16,19,22,25-Octaoxaoctacosanedioic acid
- CAS RN: 1246189-43-4
- Product Code: SSC-028617
-
3-Bromo-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-Carbazole
- CAS RN: 1266389-19-8
- Product Code: starshine_CAS1266389-19-8
- Purity/Analytical method: >99.0%
-
5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)benzooxazole hydrochloride
- CAS RN: 1266664-66-7
- Product Code: SSC-033717
-
2-[3-chloro-5-(9-phenanthryl)phenyl]-4,6-diphenyl- 1,3,5-triazine
- CAS RN: 1268251-22-4
- Product Code: starshine_CAS1268251-22-4
- Purity/Analytical method: >99.0%
-
1-Benzyl-2-iodoimidazole
- CAS RN: 129748-92-1
- Product Code: starshine_CAS129748-92-1
- Purity/Analytical method: >99.0%
-
![CAS 1266389-19-8 3-Bromo-9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9H-Carbazole molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1266389-19-8.png)
![CAS 1266664-66-7 5-Chloro-2-((R)-5-methyl-[1,4]diazepan-1-yl)benzooxazole hydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1266664-66-7.gif)
![CAS 1268251-22-4 2-[3-chloro-5-(9-phenanthryl)phenyl]-4,6-diphenyl- 1,3,5-triazine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1268251-22-4.gif)
