ID: ALA4091609

Max Phase: Preclinical

Molecular Formula: C16H12N4O4

Molecular Weight: 324.30

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H12N4O4/c21-15-4-2-1-3-12(15)16(22)19-18-9-10-8-17-14-6-5-11(20(23)24)7-13(10)14/h1-9,17,21H,(H,19,22)/b18-9+

Standard InChI Key:  IFJVUYVEYQYSAY-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: 324.30

Molecular Weight (Monoisotopic): 324.0859

AlogP: 2.55

#Rotatable Bonds: 4

Polar Surface Area: 120.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.78

CX Basic pKa: 0.64

CX LogP: 3.35

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.39

Np Likeness Score: -1.49

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