ID: ALA4077097

Max Phase: Preclinical

Molecular Formula: C17H13N3O3

Molecular Weight: 307.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=[N+]([O-])c1ccc(N/N=C/c2c(O)ccc3ccccc23)cc1

Standard InChI:  InChI=1S/C17H13N3O3/c21-17-10-5-12-3-1-2-4-15(12)16(17)11-18-19-13-6-8-14(9-7-13)20(22)23/h1-11,19,21H/b18-11+

Standard InChI Key:  YYOIHJYAMLJWBA-WOJGMQOQSA-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: 307.31

Molecular Weight (Monoisotopic): 307.0957

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 87.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.58

CX Basic pKa: 4.11

CX LogP: 4.43

CX LogD: 4.40

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.43

Np Likeness Score: -1.19

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