N-[3-[(4-phenylbenzoyl)amino]propyl]-1H-indole-2-carboxamide

ID: ALA4637201

Chembl Id: CHEMBL4637201

PubChem CID: 9515408

Max Phase: Preclinical

Molecular Formula: C25H23N3O2

Molecular Weight: 397.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCNC(=O)c1cc2ccccc2[nH]1)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C25H23N3O2/c29-24(20-13-11-19(12-14-20)18-7-2-1-3-8-18)26-15-6-16-27-25(30)23-17-21-9-4-5-10-22(21)28-23/h1-5,7-14,17,28H,6,15-16H2,(H,26,29)(H,27,30)

Standard InChI Key:  LMBPXYBGEFGQEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4637201

   N-{3-[(biphenyl-4-ylcarbonyl)amino]propyl}-1H-indole-2-carboxamide

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: 397.48

Molecular Weight (Monoisotopic): 397.1790

AlogP: 4.38

#Rotatable Bonds: 7

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: ┄

CX Basic pKa: ┄

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -0.76

References

1. Rana D, Kalamuddin M, Sundriyal S, Jaiswal V, Sharma G, Das Sarma K, Sijwali PS, Mohmmed A, Malhotra P, Mahindroo N..  (2020)  Identification of antimalarial leads with dual falcipain-2 and falcipain-3 inhibitory activity.,  28  (1): [PMID:31744777] [10.1016/j.bmc.2019.115155]

Source

Source(1):

• Scientific Literature