ID: ALA1814527

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Synonyms (1): NSC-205499
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1

Standard InChI:  InChI=1S/C19H16N2O2/c1-13-6-8-15(9-7-13)19(23)21-20-12-17-16-5-3-2-4-14(16)10-11-18(17)22/h2-12,22H,1H3,(H,21,23)/b20-12+

Standard InChI Key:  KLWGWMIYMVGVJR-UDWIEESQSA-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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 3.62

#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: 1.32

CX LogP: 4.16

CX LogD: 4.13

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.17

References

1. Habash M, Taha MO..  (2011)  Ligand-based modelling followed by synthetic exploration unveil novel glycogen phosphorylase inhibitory leads.,  19  (16): [PMID:21788139] [10.1016/j.bmc.2011.06.086]

2. Distinto S, Esposito F, Kirchmair J, Cardia MC, Gaspari M, Maccioni E, Alcaro S, Markt P, Wolber G, Zinzula L, Tramontano E..  (2012)  Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach.,  50  [PMID:22361685] [10.1016/j.ejmech.2012.01.056]

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