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CAS 150155-61-6 BIM 23056 molecular structure lightbox
CAS RN: 150155-61-6

BIM 23056

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  • Product code: starshine_CAS150155-61-6
  • Purity/Analytical Methods: >99.0%
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150155-61-6 / (2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanamide

Standard CAS: 150155-61-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
150155-61-6
Multi CAS
No
Molecular Formula
C71H81N11O9
Molecular Weight
1232.500000
Exact Mass
1231.621873
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CC6=CC=C(C=C6)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CC=CC=C8)N
InChI
InChI=1S/C71H81N11O9/c1-44(2)63(71(91)81-61(39-47-22-10-5-11-23-47)67(87)77-58(64(74)84)41-49-29-32-50-24-12-13-25-51(50)36-49)82-66(86)57(28-16-17-35-72)76-70(90)62(42-52-43-75-56-27-15-14-26-54(52)56)80-69(89)60(40-48-30-33-53(83)34-31-48)79-68(88)59(38-46-20-8-4-9-21-46)78-65(85)55(73)37-45-18-6-3-7-19-45/h3-15,18-27,29-34,36,43-44,55,57-63,75,83H,16-17,28,35,37-42,72-73H2,1-2H3,(H2,74,84)(H,76,90)(H,77,87)(H,78,85)(H,79,88)(H,80,89)(H,81,91)(H,82,86)/t55-,57+,58-,59+,60+,61+,62-,63+/m1/s1
InChIKey
VPTPBEUWKCLZGU-OOSWLFMASA-N

Computed Properties

Structural Parameters

Heavy atom count
91
Aromatic heavy atom count
43
Fraction Csp3
0.3
Rotatable bonds
32
H-bond acceptors
11
H-bond donors
12
Molar refractivity
350.33
TPSA
334.85

LogP / Solubility

WLOGP
4.77
MLOGP
4.32
XLogP3
8.1
Consensus LogP
5.73
Log S (ESOL)
-8.73
Class (ESOL)
Insoluble
Log S (Ali)
-13.11
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-6.85

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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