N-Cyclohexyl-2-[(2-1H-indol-3-yl-acetyl)-(4-isopropyl-phenyl)-amino]-2-(4-nitro-phenyl)acetamide

ID: ALA4786774

Chembl Id: CHEMBL4786774

PubChem CID: 122437269

Max Phase: Preclinical

Molecular Formula: C33H36N4O4

Molecular Weight: 552.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C33H36N4O4/c1-22(2)23-12-16-27(17-13-23)36(31(38)20-25-21-34-30-11-7-6-10-29(25)30)32(24-14-18-28(19-15-24)37(40)41)33(39)35-26-8-4-3-5-9-26/h6-7,10-19,21-22,26,32,34H,3-5,8-9,20H2,1-2H3,(H,35,39)

Standard InChI Key:  OEXMVNXZWMBKJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4786774

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 552.68

Molecular Weight (Monoisotopic): 552.2737

AlogP: 6.97

#Rotatable Bonds: 9

Polar Surface Area: 108.34

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.82

CX LogD: 6.82

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -1.24

References

1. Li X,Han J,Lee HW,Yoon YS,Jin Y,Khadka DB,Yang S,Kim M,Cho WJ.  (2020)  SAR study of bisamides as cyclophilin a inhibitors for the development of host-targeting therapy for hepatitis C virus infection.,  28  (19): [PMID:32912430] [10.1016/j.bmc.2020.115679]

Source

Source(1):

• Scientific Literature