ID: ALA4075660

Max Phase: Preclinical

Molecular Formula: C18H14N2O

Molecular Weight: 274.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2ccccc2c1/C=N/N=C/c1ccccc1

Standard InChI:  InChI=1S/C18H14N2O/c21-18-11-10-15-8-4-5-9-16(15)17(18)13-20-19-12-14-6-2-1-3-7-14/h1-13,21H/b19-12+,20-13+

Standard InChI Key:  XVCLFJOXTVPECD-KVOOEGMKSA-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: 274.32

Molecular Weight (Monoisotopic): 274.1106

AlogP: 4.00

#Rotatable Bonds: 3

Polar Surface Area: 44.95

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa:

CX LogP: 4.13

CX LogD: 4.09

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.57

Np Likeness Score: -0.45

References

1. Huff SE, Mohammed FA, Yang M, Agrawal P, Pink J, Harris ME, Dealwis CG, Viswanathan R..  (2018)  Structure-Guided Synthesis and Mechanistic Studies Reveal Sweetspots on Naphthyl Salicyl Hydrazone Scaffold as Non-Nucleosidic Competitive, Reversible Inhibitors of Human Ribonucleotide Reductase.,  61  (3): [PMID:29253340] [10.1021/acs.jmedchem.7b00530]

Source

Source(1):

• Scientific Literature