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CAS 132956-87-7 A 71915 molecular structure lightbox
CAS RN: 132956-87-7

A 71915

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  • Product code: starshine_CAS132956-87-7
  • Purity/Analytical Methods: >99.0%
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132956-87-7 / 2-[(3S,6S,9S,12S,15R,24S,27R,31R,32R,38R)-27-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3,12-bis[(2S)-butan-2-yl]-32-carbamoyl-24-(cyclohexylmethyl)-6,15,31-tris[3-(diaminomethylideneamino)propyl]-2,5,8,11,14,17,20,23,26,34,37-undecaoxo-29,30-dithia-1,4,7,10,13,16,19,22,25,33,36-undecazatricyclo[36.8.0.040,45]hexatetraconta-40,42,44-trien-9-yl]acetic acid

Standard CAS: 132956-87-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
132956-87-7
Multi CAS
No
Molecular Formula
C69H116N26O15S2
Molecular Weight
1614.000000
Exact Mass
1612.855489
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CC3=CC=CC=C3C[C@@H]2C(=O)NCC(=O)N[C@@H]([C@H](SSC[C@@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N1)CCCN=C(N)N)CC4CCCCC4)NC(=O)[C@H](CCCN=C(N)N)N)CCCN=C(N)N)C(=O)N)[C@@H](C)CC)CCCN=C(N)N)CC(=O)O
InChI
InChI=1S/C69H116N26O15S2/c1-5-36(3)53-64(109)90-45(30-52(99)100)61(106)88-43(22-14-26-82-68(76)77)60(105)94-54(37(4)6-2)65(110)95-34-40-19-11-10-18-39(40)29-47(95)63(108)86-33-51(98)92-55(56(71)101)48(23-15-27-83-69(78)79)112-111-35-46(91-57(102)41(70)20-12-24-80-66(72)73)62(107)89-44(28-38-16-8-7-9-17-38)58(103)85-31-49(96)84-32-50(97)87-42(59(104)93-53)21-13-25-81-67(74)75/h10-11,18-19,36-38,41-48,53-55H,5-9,12-17,20-35,70H2,1-4H3,(H2,71,101)(H,84,96)(H,85,103)(H,86,108)(H,87,97)(H,88,106)(H,89,107)(H,90,109)(H,91,102)(H,92,98)(H,93,104)(H,94,105)(H,99,100)(H4,72,73,80)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t36-,37-,41-,42+,43-,44-,45-,46-,47+,48+,53-,54-,55-/m0/s1
InChIKey
TZQXLCWSYQJGKV-YGLLJKSHSA-N

Computed Properties

Structural Parameters

Heavy atom count
112
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
27
H-bond acceptors
21
H-bond donors
22
Molar refractivity
421.96
TPSA
704.42

LogP / Solubility

WLOGP
-6.51
MLOGP
-5.55
XLogP3
-6.7
Consensus LogP
-6.25
Log S (ESOL)
-4.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.1
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.99
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)
-17.18

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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