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CAS 141636-65-9 GR 94800 molecular structure lightbox
CAS RN: 141636-65-9

GR 94800

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  • Product code: starshine_CAS141636-65-9
  • Purity/Analytical Methods: >99.0%
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141636-65-9 / (2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2R)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-benzamidopropanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide

Standard CAS: 141636-65-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
141636-65-9
Multi CAS
No
Molecular Formula
C49H61N9O8
Molecular Weight
904.100000
Exact Mass
903.464310
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H]2CCCN2C(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)C6=CC=CC=C6
InChI
InChI=1S/C49H61N9O8/c1-4-5-21-37(42(50)59)54-47(64)40-23-14-25-57(40)49(66)41-24-15-26-58(41)48(65)39(27-32-16-8-6-9-17-32)56-46(63)38(28-34-29-51-36-22-13-12-20-35(34)36)55-44(61)31(3)52-43(60)30(2)53-45(62)33-18-10-7-11-19-33/h6-13,16-20,22,29-31,37-41,51H,4-5,14-15,21,23-28H2,1-3H3,(H2,50,59)(H,52,60)(H,53,62)(H,54,64)(H,55,61)(H,56,63)/t30-,31-,37-,38+,39-,40-,41+/m0/s1
InChIKey
CWEISCOCKRHHOU-UJYVDGJVSA-N

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
21
Fraction Csp3
0.43
Rotatable bonds
20
H-bond acceptors
8
H-bond donors
7
Molar refractivity
247.11
TPSA
245

LogP / Solubility

WLOGP
2.39
MLOGP
2.19
XLogP3
4.4
Consensus LogP
2.99
Log S (ESOL)
-5.87
Class (ESOL)
Slightly soluble
Log S (Ali)
-8.7
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.92
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
No
Log Kp (skin permeation)
-6.54

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
9

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