ID: ALA4074537

Max Phase: Preclinical

Molecular Formula: C20H19N3O

Molecular Weight: 317.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)c1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1

Standard InChI:  InChI=1S/C20H19N3O/c1-23(2)17-10-7-15(8-11-17)13-21-22-14-19-18-6-4-3-5-16(18)9-12-20(19)24/h3-14,24H,1-2H3/b21-13+,22-14+

Standard InChI Key:  TTXCKLGUAAMDHU-JFMUQQRKSA-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: 317.39

Molecular Weight (Monoisotopic): 317.1528

AlogP: 4.06

#Rotatable Bonds: 4

Polar Surface Area: 48.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.49

CX Basic pKa: 4.04

CX LogP: 4.23

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.73

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