ID: ALA4085702

Max Phase: Preclinical

Molecular Formula: C19H16N2O2

Molecular Weight: 304.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(/C=N/N=C/c2c(O)ccc3ccccc23)cc1

Standard InChI:  InChI=1S/C19H16N2O2/c1-23-16-9-6-14(7-10-16)12-20-21-13-18-17-5-3-2-4-15(17)8-11-19(18)22/h2-13,22H,1H3/b20-12+,21-13+

Standard InChI Key:  VDNHCZWTCMFPMX-ZIOPAAQOSA-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: 304.35

Molecular Weight (Monoisotopic): 304.1212

AlogP: 4.01

#Rotatable Bonds: 4

Polar Surface Area: 54.18

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:

CX LogP: 3.97

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.58

Np Likeness Score: -0.45

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