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CAS 1203586-72-4 CYCLOTRAXIN B molecular structure lightbox
CAS RN: 1203586-72-4

CYCLOTRAXIN B

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Batchno.20260101 5mg Out of stock 30 business days Inquiry
  • Product code: starshine_CAS1203586-72-4
  • Purity/Analytical Methods: >99.0%
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1203586-72-4 / (3S,6R,11R,17S,20S,23S,26S,32S,35S)-6-amino-20-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-23-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-32-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34-decaoxo-8,9-dithia-1,4,12,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-11-carboxylic acid

Cyclotraxin B | (3S,6R,11R,17S,20S,23S,26S,32S,35S)-6-amino-20-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-23-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-32-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34-decaoxo-8,9-dithia-1,4,12,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-11-carboxylic acid | orb1679284

Standard CAS: 1203586-72-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1203586-72-4
Multi CAS
Yes
Molecular Formula
C48H73N13O17S3
Molecular Weight
1200.400000
Exact Mass
1199.440951
SMILES
C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N1)CC3=CC=C(C=C3)O)CCSC)CC(=O)N)N)C(=O)O)CCC(=O)O)CCCCN)O
InChI
InChI=1S/C48H73N13O17S3/c1-24(62)39-46(75)58-28(6-3-4-15-49)43(72)56-29(12-13-38(67)68)41(70)52-21-37(66)55-33(48(77)78)23-81-80-22-27(50)40(69)59-32(19-35(51)64)47(76)61-16-5-7-34(61)45(74)57-30(14-17-79-2)42(71)53-20-36(65)54-31(44(73)60-39)18-25-8-10-26(63)11-9-25/h8-11,24,27-34,39,62-63H,3-7,12-23,49-50H2,1-2H3,(H2,51,64)(H,52,70)(H,53,71)(H,54,65)(H,55,66)(H,56,72)(H,57,74)(H,58,75)(H,59,69)(H,60,73)(H,67,68)(H,77,78)/t24-,27+,28+,29+,30+,31+,32+,33+,34+,39+/m1/s1
InChIKey
JLBMMJHZUYBFGX-ZHTCEXBHSA-N
Synonyms
Cyclotraxin B (3S,6R,11R,17S,20S,23S,26S,32S,35S)-6-amino-20-(4-aminobutyl)-3-(2-amino-2-oxoethyl)-17-(2-carboxyethyl)-23-[(1R)-1-hydroxyethyl]-26-[(4-hydroxyphenyl)methyl]-32-(2-methylsulfanylethyl)-2,5,13,16,19,22,25,28,31,34-decaoxo-8,9-dithia-1,4,12,15,18,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontane-11-carboxylic acid orb1679284 SCHEMBL29462281 DTXSID501045820

Computed Properties

Structural Parameters

Heavy atom count
81
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
16
H-bond acceptors
20
H-bond donors
16
Molar refractivity
294.87
TPSA
492.4

LogP / Solubility

WLOGP
-5.64
MLOGP
-4.84
XLogP3
-9
Consensus LogP
-6.49
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-5.33
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble

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)
-14.05

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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