6-((3-Chlorobenzyl)thio)-4-((3-fluoro-5-(trifluoromethyl)benzyl)thio)-1,3,5-triazin-2(1H)-one

ID: ALA4464742

Chembl Id: CHEMBL4464742

PubChem CID: 155530384

Max Phase: Preclinical

Molecular Formula: C18H12ClF4N3OS2

Molecular Weight: 461.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1nc(SCc2cc(F)cc(C(F)(F)F)c2)nc(SCc2cccc(Cl)c2)[nH]1

Standard InChI:  InChI=1S/C18H12ClF4N3OS2/c19-13-3-1-2-10(5-13)8-28-16-24-15(27)25-17(26-16)29-9-11-4-12(18(21,22)23)7-14(20)6-11/h1-7H,8-9H2,(H,24,25,26,27)

Standard InChI Key:  PPRMMCNAGBLMOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464742

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 461.89

Molecular Weight (Monoisotopic): 461.0046

AlogP: 5.56

#Rotatable Bonds: 6

Polar Surface Area: 58.64

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.13

CX Basic pKa: ┄

CX LogP: 6.43

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -2.05

References

1. Bergant K, Janežič M, Valjavec K, Sosič I, Pajk S, Štampar M, Žegura B, Gobec S, Filipič M, Perdih A..  (2019)  Structure-guided optimization of 4,6-substituted-1,3,5-triazin-2(1H)-ones as catalytic inhibitors of human DNA topoisomerase IIα.,  175  [PMID:31096154] [10.1016/j.ejmech.2019.04.055]

Source

Source(1):

• Scientific Literature