NA

ID: ALA4514588

PubChem CID: 155539248

Max Phase: Preclinical

Molecular Formula: C22H12ClF3N6O2S

Molecular Weight: 516.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ncnc3ccsc23)cc1)c1nnn(-c2ccc(Cl)cc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C22H12ClF3N6O2S/c23-12-1-5-14(6-2-12)32-19(22(24,25)26)17(30-31-32)20(33)29-13-3-7-15(8-4-13)34-21-18-16(9-10-35-18)27-11-28-21/h1-11H,(H,29,33)

Standard InChI Key:  BQIXCQHQCCMBHP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514588

   ---

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: 516.89

Molecular Weight (Monoisotopic): 516.0383

AlogP: 5.99

#Rotatable Bonds: 5

Polar Surface Area: 94.82

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.03

CX Basic pKa: 1.14

CX LogP: 5.99

CX LogD: 5.99

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -2.23

References

1. Xu Z, Zhao SJ, Liu Y..  (2019)  1,2,3-Triazole-containing hybrids as potential anticancer agents: Current developments, action mechanisms and structure-activity relationships.,  183  [PMID:31546197] [10.1016/j.ejmech.2019.111700]

Source

Source(1):

• Scientific Literature