3-benzoyl-9-phenyl-1-p-tolyl-4,6-dithia-1,2,9-triazaspiro[4.4]non-2-en-8-one

ID: ALA3786188

Chembl Id: CHEMBL3786188

PubChem CID: 2816189

Max Phase: Preclinical

Molecular Formula: C24H19N3O2S2

Molecular Weight: 445.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N2N=C(C(=O)c3ccccc3)SC23SCC(=O)N3c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H19N3O2S2/c1-17-12-14-20(15-13-17)27-24(26(21(28)16-30-24)19-10-6-3-7-11-19)31-23(25-27)22(29)18-8-4-2-5-9-18/h2-15H,16H2,1H3

Standard InChI Key:  FKGOBFPQRRZPLE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3786188

   2-Benzoyl-4-(4-methylphenyl)-9-phenyl-1,6-dithia-3,4,9-triazaspiro[4.4]non-2-en-8-one

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

Calculated Properties

Molecular Weight: 445.57

Molecular Weight (Monoisotopic): 445.0919

AlogP: 5.14

#Rotatable Bonds: 4

Polar Surface Area: 52.98

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.18

CX LogD: 7.18

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -0.82

References

1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ..  (2016)  Recent Progress in Histone Demethylase Inhibitors.,  59  (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758]

2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature