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CAS 1598424-76-0 (S)-methyl 3-(1-benzyl-1H-imidazol-4-yl)-2-(6-(benzyloxy)-5-methoxy-1H-indole-2-carboxamido)propanoate molecular structure lightbox
CAS RN: 1598424-76-0

(S)-methyl 3-(1-benzyl-1H-imidazol-4-yl)-2-(6-(benzyloxy)-5-methoxy-1H-indole-2-carboxamido)propanoate

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  • Product code: starshine_CAS1598424-76-0
  • Purity/Analytical Methods: >99.0%
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1598424-76-0 / methyl (2S)-3-(1-benzylimidazol-4-yl)-2-[(5-methoxy-6-phenylmethoxy-1H-indole-2-carbonyl)amino]propanoate

Standard CAS: 1598424-76-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1598424-76-0
Multi CAS
No
Molecular Formula
C31H30N4O5
Molecular Weight
538.600000
Exact Mass
538.221620
SMILES
COC1=C(C=C2C(=C1)C=C(N2)C(=O)N[C@@H](CC3=CN(C=N3)CC4=CC=CC=C4)C(=O)OC)OCC5=CC=CC=C5
InChI
InChI=1S/C31H30N4O5/c1-38-28-14-23-13-26(33-25(23)16-29(28)40-19-22-11-7-4-8-12-22)30(36)34-27(31(37)39-2)15-24-18-35(20-32-24)17-21-9-5-3-6-10-21/h3-14,16,18,20,27,33H,15,17,19H2,1-2H3,(H,34,36)/t27-/m0/s1
InChIKey
UUCAHZCMRZOTNF-MHZLTWQESA-N

Computed Properties

Structural Parameters

Heavy atom count
40
Aromatic heavy atom count
26
Fraction Csp3
0.19
Rotatable bonds
11
H-bond acceptors
7
H-bond donors
2
Molar refractivity
150.37
TPSA
107.47

LogP / Solubility

WLOGP
4.51
MLOGP
4.01
XLogP3
4.7
Consensus LogP
4.41
Log S (ESOL)
-5.78
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.24
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.23
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.8

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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