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CAS 128315-56-0 ASP-PHE-ASP-MET-LEU-ARG-CYS-MET-LEU-GLY-ARG-VAL-TYR-ARG-PRO-CYS-TRP-GLN-VAL molecular structure lightbox
CAS RN: 128315-56-0

ASP-PHE-ASP-MET-LEU-ARG-CYS-MET-LEU-GLY-ARG-VAL-TYR-ARG-PRO-CYS-TRP-GLN-VAL

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  • Product code: starshine_CAS128315-56-0
  • Purity/Analytical Methods: >99.0%
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128315-56-0 / (2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(3S,6S,9S,12S,18S,21S,24R,29R,32S)-24-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3,12-bis(3-carbamimidamidopropyl)-6-[(4-hydroxyphenyl)methyl]-18-(2-methylpropyl)-21-(2-methylsulfanylethyl)-2,5,8,11,14,17,20,23,31-nonaoxo-9-propan-2-yl-26,27-dithia-1,4,7,10,13,16,19,22,30-nonazabicyclo[30.3.0]pentatriacontane-29-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoic acid

Standard CAS: 128315-56-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128315-56-0
Multi CAS
No
Molecular Formula
C105H160N30O26S4
Molecular Weight
2386.800000
Exact Mass
2386.103645
SMILES
CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N1)CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC(=O)O)N)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](C(C)C)C(=O)O)CCCNC(=N)N)CC6=CC=C(C=C6)O)C(C)C)CCCNC(=N)N
InChI
InChI=1S/C105H160N30O26S4/c1-53(2)42-70-86(144)118-50-80(138)119-64(24-16-36-114-103(108)109)90(148)133-83(55(5)6)100(158)130-73(45-58-28-30-60(136)31-29-58)93(151)124-69(26-18-38-116-105(112)113)101(159)135-39-19-27-78(135)99(157)132-77(98(156)128-74(46-59-49-117-63-23-15-14-22-61(59)63)95(153)121-66(32-33-79(107)137)91(149)134-84(56(7)8)102(160)161)52-165-164-51-76(97(155)123-68(35-41-163-10)88(146)126-70)131-87(145)65(25-17-37-115-104(110)111)120-92(150)71(43-54(3)4)127-89(147)67(34-40-162-9)122-96(154)75(48-82(141)142)129-94(152)72(44-57-20-12-11-13-21-57)125-85(143)62(106)47-81(139)140/h11-15,20-23,28-31,49,53-56,62,64-78,83-84,117,136H,16-19,24-27,32-48,50-52,106H2,1-10H3,(H2,107,137)(H,118,144)(H,119,138)(H,120,150)(H,121,153)(H,122,154)(H,123,155)(H,124,151)(H,125,143)(H,126,146)(H,127,147)(H,128,156)(H,129,152)(H,130,158)(H,131,145)(H,132,157)(H,133,148)(H,134,149)(H,139,140)(H,141,142)(H,160,161)(H4,108,109,114)(H4,110,111,115)(H4,112,113,116)/t62-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,83-,84-/m0/s1
InChIKey
MWLPXSMFEPHETN-QRXCLJFASA-N

Computed Properties

Structural Parameters

Heavy atom count
165
Aromatic heavy atom count
21
Fraction Csp3
0.57
Rotatable bonds
56
H-bond acceptors
31
H-bond donors
33
Molar refractivity
618.09
TPSA
917.74

LogP / Solubility

WLOGP
-4.51
MLOGP
-3.71
XLogP3
-2.9
Consensus LogP
-3.71
Log S (ESOL)
-8.19
Class (ESOL)
Insoluble
Log S (Ali)
-15.87
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-18.15
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)
-20.48

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

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