ID: ALA4065911

Max Phase: Preclinical

Molecular Formula: C19H16N2O3

Molecular Weight: 320.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1c(O)ccc2ccccc12)OCc1ccccc1

Standard InChI:  InChI=1S/C19H16N2O3/c22-18-11-10-15-8-4-5-9-16(15)17(18)12-20-21-19(23)24-13-14-6-2-1-3-7-14/h1-12,22H,13H2,(H,21,23)/b20-12+

Standard InChI Key:  CMZLPPNTLPDRME-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: 320.35

Molecular Weight (Monoisotopic): 320.1161

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 70.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.56

CX Basic pKa: 0.93

CX LogP: 4.14

CX LogD: 4.11

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.57

Np Likeness Score: -0.78

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