2-(cyclohexanecarboxamido)-N-(1H-indol-6-yl)benzamide

ID: ALA3716158

Chembl Id: CHEMBL3716158

PubChem CID: 127024071

Max Phase: Preclinical

Molecular Formula: C22H23N3O2

Molecular Weight: 361.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc2cc[nH]c2c1)c1ccccc1NC(=O)C1CCCCC1

Standard InChI:  InChI=1S/C22H23N3O2/c26-21(16-6-2-1-3-7-16)25-19-9-5-4-8-18(19)22(27)24-17-11-10-15-12-13-23-20(15)14-17/h4-5,8-14,16,23H,1-3,6-7H2,(H,24,27)(H,25,26)

Standard InChI Key:  FLTSJUJXOYCUFM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3716158

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 361.44

Molecular Weight (Monoisotopic): 361.1790

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 73.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.49

CX Basic pKa: ┄

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.49

References

1.  (2015)  Modulators of the relaxin receptor 1, 

Source

Source(1):

• Patent Bioactivity Data