ID: ALA481665

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O2

Molecular Weight: 324.77

Molecule Type: Small molecule

Representations

Synonyms (1): INP-0400
Synonyms from Alternative Forms(1):

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

Standard InChI:  InChI=1S/C18H13ClN2O2/c19-14-8-5-13(6-9-14)18(23)21-20-11-16-15-4-2-1-3-12(15)7-10-17(16)22/h1-11,22H,(H,21,23)/b20-11+

Standard InChI Key:  IPAUMSQKBXLIJN-RGVLZGJSSA-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: 324.77

Molecular Weight (Monoisotopic): 324.0666

AlogP: 3.96

#Rotatable Bonds: 3

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: 0.72

CX LogP: 4.25

CX LogD: 4.22

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.29

References

1. Negrea A, Bjur E, Ygberg SE, Elofsson M, Wolf-Watz H, Rhen M..  (2007)  Salicylidene acylhydrazides that affect type III protein secretion in Salmonella enterica serovar typhimurium.,  51  (8): [PMID:17548496] [10.1128/aac.00223-07]

2. Bala S, Uppal G, Kamboj S, Saini V, Prasad DN.  (2013)  Design, characterization, computational studies, and pharmacological evaluation of substituted-N-[(1E) substituted-phenylmethylidene]benzohydrazide analogs,  22  (6): [10.1007/s00044-012-0270-0]

3. 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