ID: ALA4093660

Max Phase: Preclinical

Molecular Formula: C18H16N2O3S

Molecular Weight: 340.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)(Cc1ccccc1)N/N=C/c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C18H16N2O3S/c21-18-11-10-15-8-4-5-9-16(15)17(18)12-19-20-24(22,23)13-14-6-2-1-3-7-14/h1-12,20-21H,13H2/b19-12+

Standard InChI Key:  LPNCCARRTTVROX-XDHOZWIPSA-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: 340.40

Molecular Weight (Monoisotopic): 340.0882

AlogP: 3.00

#Rotatable Bonds: 5

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: 8.25

CX Basic pKa: 0.15

CX LogP: 3.17

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.55

Np Likeness Score: -0.89

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