ID: ALA4100025

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NC(=O)c1cc2ccccc2[nH]1)C12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C21H26N2O/c1-13(21-10-14-6-15(11-21)8-16(7-14)12-21)22-20(24)19-9-17-4-2-3-5-18(17)23-19/h2-5,9,13-16,23H,6-8,10-12H2,1H3,(H,22,24)

Standard InChI Key:  VTDOUDHNTPUDAF-UHFFFAOYSA-N

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

Properties

Molecular Weight: 322.45

Molecular Weight (Monoisotopic): 322.2045

AlogP: 4.50

#Rotatable Bonds: 3

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.71

References

1. Franz ND, Belardinelli JM, Kaminski MA, Dunn LC, Calado Nogueira de Moura V, Blaha MA, Truong DD, Li W, Jackson M, North EJ..  (2017)  Design, synthesis and evaluation of indole-2-carboxamides with pan anti-mycobacterial activity.,  25  (14): [PMID:28545813] [10.1016/j.bmc.2017.05.015]

Source

Source(1):

• Scientific Literature