ID: ALA4073197

Max Phase: Preclinical

Molecular Formula: C18H14ClN3O2

Molecular Weight: 339.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccc(C(=O)N/N=C/c2c(O)ccc3ccccc23)cc1Cl

Standard InChI:  InChI=1S/C18H14ClN3O2/c19-15-9-12(5-7-16(15)20)18(24)22-21-10-14-13-4-2-1-3-11(13)6-8-17(14)23/h1-10,23H,20H2,(H,22,24)/b21-10+

Standard InChI Key:  BAYQEZJNFVOHQG-UFFVCSGVSA-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: 339.78

Molecular Weight (Monoisotopic): 339.0775

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 87.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.57

CX Basic pKa: 1.72

CX LogP: 3.42

CX LogD: 3.40

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -1.30

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