ID: ALA4077024

Max Phase: Preclinical

Molecular Formula: C19H15BrN2O3

Molecular Weight: 399.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1C(=O)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C19H15BrN2O3/c1-25-18-9-7-13(20)10-15(18)19(24)22-21-11-16-14-5-3-2-4-12(14)6-8-17(16)23/h2-11,23H,1H3,(H,22,24)/b21-11+

Standard InChI Key:  XKVAKSZGHTVKGM-SRZZPIQSSA-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: 399.24

Molecular Weight (Monoisotopic): 398.0266

AlogP: 4.08

#Rotatable Bonds: 4

Polar Surface Area: 70.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.54

CX Basic pKa: 0.59

CX LogP: 4.26

CX LogD: 4.23

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.51

Np Likeness Score: -1.16

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