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CAS 214487-46-4 MEN11467 molecular structure lightbox
CAS RN: 214487-46-4

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Batchno.20250131 1mg / 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS214487-46-4
  • Purity/Analytical Methods: >99.0%
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214487-46-4 / N-[(1S,2R)-2-[[(2R)-2-[methyl-[2-(4-methylphenyl)acetyl]amino]-3-naphthalen-2-ylpropanoyl]amino]cyclohexyl]-1H-indole-3-carboxamide

Standard CAS: 214487-46-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214487-46-4
Multi CAS
No
Molecular Formula
C38H40N4O3
Molecular Weight
600.700000
Exact Mass
600.310041
SMILES
CC1=CC=C(C=C1)CC(=O)N(C)[C@H](CC2=CC3=CC=CC=C3C=C2)C(=O)N[C@@H]4CCCC[C@@H]4NC(=O)C5=CNC6=CC=CC=C65
InChI
InChI=1S/C38H40N4O3/c1-25-15-17-26(18-16-25)23-36(43)42(2)35(22-27-19-20-28-9-3-4-10-29(28)21-27)38(45)41-34-14-8-7-13-33(34)40-37(44)31-24-39-32-12-6-5-11-30(31)32/h3-6,9-12,15-21,24,33-35,39H,7-8,13-14,22-23H2,1-2H3,(H,40,44)(H,41,45)/t33-,34+,35+/m0/s1
InChIKey
JXDKAWGCUBTYFX-BMPTZRATSA-N

Computed Properties

Structural Parameters

Heavy atom count
45
Aromatic heavy atom count
25
Fraction Csp3
0.29
Rotatable bonds
9
H-bond acceptors
3
H-bond donors
3
Molar refractivity
179.04
TPSA
94.3

LogP / Solubility

WLOGP
6.1
MLOGP
5.42
XLogP3
6.7
Consensus LogP
6.07
Log S (ESOL)
-7.22
Class (ESOL)
Insoluble
Log S (Ali)
-8.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.71
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.05

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
7

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