ID: ALA2347951

Max Phase: Preclinical

Molecular Formula: C21H26N2O

Molecular Weight: 322.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)c2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)[nH]c2c1

Standard InChI:  InChI=1S/C21H26N2O/c1-12-3-13(2)17-8-19(22-18(17)4-12)20(24)23-21-9-14-5-15(10-21)7-16(6-14)11-21/h3-4,8,14-16,22H,5-7,9-11H2,1-2H3,(H,23,24)

Standard InChI Key:  OJCKXJYUTQWDAE-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: 4.48

#Rotatable Bonds: 2

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: 4.18

CX LogD: 4.18

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.84

Np Likeness Score: -0.88

References

1. Onajole OK, Pieroni M, Tipparaju SK, Lun S, Stec J, Chen G, Gunosewoyo H, Guo H, Ammerman NC, Bishai WR, Kozikowski AP..  (2013)  Preliminary structure-activity relationships and biological evaluation of novel antitubercular indolecarboxamide derivatives against drug-susceptible and drug-resistant Mycobacterium tuberculosis strains.,  56  (10): [PMID:23611124] [10.1021/jm4003878]

2. 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