ID: ALA3103223

Max Phase: Preclinical

Molecular Formula: C19H16BrN3O3

Molecular Weight: 414.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(/C=N/NC(=O)c2cc(C)nc3ccc(Br)cc23)c1O

Standard InChI:  InChI=1S/C19H16BrN3O3/c1-11-8-15(14-9-13(20)6-7-16(14)22-11)19(25)23-21-10-12-4-3-5-17(26-2)18(12)24/h3-10,24H,1-2H3,(H,23,25)/b21-10+

Standard InChI Key:  CUAGILPZBBQACL-UFFVCSGVSA-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: 414.26

Molecular Weight (Monoisotopic): 413.0375

AlogP: 3.78

#Rotatable Bonds: 4

Polar Surface Area: 83.81

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.26

CX Basic pKa: 2.24

CX LogP: 3.56

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -1.49

References

1. Chen C, Dolla NK, Casadei G, Bremner JB, Lewis K, Kelso MJ..  (2014)  Diarylacylhydrazones: Clostridium-selective antibacterials with activity against stationary-phase cells.,  24  (2): [PMID:24360560] [10.1016/j.bmcl.2013.12.015]

Source

Source(1):

• Scientific Literature