ID: ALA4097201

Max Phase: Preclinical

Molecular Formula: C16H13N3O3

Molecular Weight: 295.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N/N=C/c1c[nH]c2ccc(O)cc12)c1ccccc1O

Standard InChI:  InChI=1S/C16H13N3O3/c20-11-5-6-14-13(7-11)10(8-17-14)9-18-19-16(22)12-3-1-2-4-15(12)21/h1-9,17,20-21H,(H,19,22)/b18-9+

Standard InChI Key:  CNMWLRXPRFKFLM-GIJQJNRQSA-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: 295.30

Molecular Weight (Monoisotopic): 295.0957

AlogP: 2.34

#Rotatable Bonds: 3

Polar Surface Area: 97.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.02

CX Basic pKa: 1.24

CX LogP: 3.10

CX LogD: 3.01

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -0.81

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