ID: ALA3126126

Max Phase: Preclinical

Molecular Formula: C24H30N4O

Molecular Weight: 390.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1ccc(C(=O)Nc2cc3nc(C4CCCCC4)[nH]c3cc2N(C)C)cc1

Standard InChI:  InChI=1S/C24H30N4O/c1-4-16-10-12-18(13-11-16)24(29)27-21-14-19-20(15-22(21)28(2)3)26-23(25-19)17-8-6-5-7-9-17/h10-15,17H,4-9H2,1-3H3,(H,25,26)(H,27,29)

Standard InChI Key:  AEFJBLZLISBPCG-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: 390.53

Molecular Weight (Monoisotopic): 390.2420

AlogP: 5.49

#Rotatable Bonds: 5

Polar Surface Area: 61.02

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.06

CX Basic pKa: 6.76

CX LogP: 5.65

CX LogD: 5.57

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.36

References

1. Awasthi D, Kumar K, Knudson SE, Slayden RA, Ojima I..  (2013)  SAR studies on trisubstituted benzimidazoles as inhibitors of Mtb FtsZ for the development of novel antitubercular agents.,  56  (23): [PMID:24266862] [10.1021/jm401468w]

2. Haranahalli K, Tong S, Ojima I..  (2016)  Recent advances in the discovery and development of antibacterial agents targeting the cell-division protein FtsZ.,  24  (24): [PMID:27189886] [10.1016/j.bmc.2016.05.003]

Source

Source(1):

• Scientific Literature