ID: ALA4102759

Max Phase: Preclinical

Molecular Formula: C17H14N2O3S

Molecular Weight: 326.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(N/N=C/c1c(O)ccc2ccccc12)c1ccccc1

Standard InChI:  InChI=1S/C17H14N2O3S/c20-17-11-10-13-6-4-5-9-15(13)16(17)12-18-19-23(21,22)14-7-2-1-3-8-14/h1-12,19-20H/b18-12+

Standard InChI Key:  NCTDQVYNIRQRPY-LDADJPATSA-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: 326.38

Molecular Weight (Monoisotopic): 326.0725

AlogP: 2.86

#Rotatable Bonds: 4

Polar Surface Area: 78.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.52

CX Basic pKa:

CX LogP: 3.40

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.57

Np Likeness Score: -1.03

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