ID: ALA3343997

Max Phase: Preclinical

Molecular Formula: C20H18N6O3

Molecular Weight: 390.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNc1cc(CCNC(=O)c2ccc3oc(O)nc3c2)nc(-c2ccncc2)n1

Standard InChI:  InChI=1S/C20H18N6O3/c1-21-17-11-14(24-18(26-17)12-4-7-22-8-5-12)6-9-23-19(27)13-2-3-16-15(10-13)25-20(28)29-16/h2-5,7-8,10-11H,6,9H2,1H3,(H,23,27)(H,25,28)(H,21,24,26)

Standard InChI Key:  AISYNKSKGHMIHC-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: 390.40

Molecular Weight (Monoisotopic): 390.1440

AlogP: 2.40

#Rotatable Bonds: 6

Polar Surface Area: 126.06

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.90

CX Basic pKa: 5.93

CX LogP: 2.33

CX LogD: 2.21

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.57

References

1. Janupally R, Jeankumar VU, Bobesh KA, Soni V, Devi PB, Pulla VK, Suryadevara P, Chennubhotla KS, Kulkarni P, Yogeeswari P, Sriram D..  (2014)  Structure-guided design and development of novel benzimidazole class of compounds targeting DNA gyraseB enzyme of Staphylococcus aureus.,  22  (21): [PMID:25288496] [10.1016/j.bmc.2014.09.008]

Source

Source(1):

• Scientific Literature