ID: ALA4101599

Max Phase: Preclinical

Molecular Formula: C17H13BrN2O

Molecular Weight: 341.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2ccccc2c1/C=N/Nc1ccc(Br)cc1

Standard InChI:  InChI=1S/C17H13BrN2O/c18-13-6-8-14(9-7-13)20-19-11-16-15-4-2-1-3-12(15)5-10-17(16)21/h1-11,20-21H/b19-11+

Standard InChI Key:  NTOKJIQPHOPMLS-YBFXNURJSA-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: 341.21

Molecular Weight (Monoisotopic): 340.0211

AlogP: 4.75

#Rotatable Bonds: 3

Polar Surface Area: 44.62

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.58

CX Basic pKa: 4.16

CX LogP: 5.26

CX LogD: 5.23

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.53

Np Likeness Score: -0.95

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