ID: ALA3103221

Max Phase: Preclinical

Molecular Formula: C24H18N2O2

Molecular Weight: 366.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc(-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H18N2O2/c27-23-15-14-19-8-4-5-9-21(19)22(23)16-25-26-24(28)20-12-10-18(11-13-20)17-6-2-1-3-7-17/h1-16,27H,(H,26,28)/b25-16+

Standard InChI Key:  RPMLCOMZPSDSGJ-PCLIKHOPSA-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: 366.42

Molecular Weight (Monoisotopic): 366.1368

AlogP: 4.98

#Rotatable Bonds: 4

Polar Surface Area: 61.69

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.57

CX Basic pKa: 1.43

CX LogP: 5.30

CX LogD: 5.27

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -0.91

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