ID: ALA4067759

Max Phase: Preclinical

Molecular Formula: C17H15N3O2

Molecular Weight: 293.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc2c(/C=N/NC(=O)c3ccccc3O)c[nH]c12

Standard InChI:  InChI=1S/C17H15N3O2/c1-11-5-4-7-13-12(9-18-16(11)13)10-19-20-17(22)14-6-2-3-8-15(14)21/h2-10,18,21H,1H3,(H,20,22)/b19-10+

Standard InChI Key:  RRRRGVDANJACJR-VXLYETTFSA-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: 293.33

Molecular Weight (Monoisotopic): 293.1164

AlogP: 2.95

#Rotatable Bonds: 3

Polar Surface Area: 77.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.03

CX Basic pKa: 1.52

CX LogP: 3.92

CX LogD: 3.83

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.51

Np Likeness Score: -1.17

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