ID: ALA4064659

Max Phase: Preclinical

Molecular Formula: C18H12ClN3O4

Molecular Weight: 369.76

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1c(O)ccc2ccccc12)c1ccc([N+](=O)[O-])c(Cl)c1

Standard InChI:  InChI=1S/C18H12ClN3O4/c19-15-9-12(5-7-16(15)22(25)26)18(24)21-20-10-14-13-4-2-1-3-11(13)6-8-17(14)23/h1-10,23H,(H,21,24)/b20-10+

Standard InChI Key:  DQNQYNSKEXTILY-KEBDBYFISA-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: 369.76

Molecular Weight (Monoisotopic): 369.0516

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 104.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.27

CX Basic pKa: 0.26

CX LogP: 4.19

CX LogD: 4.14

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.41

Np Likeness Score: -1.61

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