ID: ALA4070699

Max Phase: Preclinical

Molecular Formula: C18H15N3O2

Molecular Weight: 305.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Nc1ccccc1C(=O)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C18H15N3O2/c19-16-8-4-3-7-14(16)18(23)21-20-11-15-13-6-2-1-5-12(13)9-10-17(15)22/h1-11,22H,19H2,(H,21,23)/b20-11+

Standard InChI Key:  NFMZNLOLRGYQJB-RGVLZGJSSA-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: 305.34

Molecular Weight (Monoisotopic): 305.1164

AlogP: 2.89

#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: 2.51

CX LogP: 3.47

CX LogD: 3.44

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -0.96

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