methyl 4-ethyl-3-((4-(furan-3-ylmethyl)-5-(4-(trifluoromethyl)phenyl)-4H-1,2,4-triazol-3-ylthio)methyl)benzoate

ID: ALA4564787

PubChem CID: 132070998

Max Phase: Preclinical

Molecular Formula: C25H22F3N3O3S

Molecular Weight: 501.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1ccc(C(=O)OC)cc1CSc1nnc(-c2ccc(C(F)(F)F)cc2)n1Cc1ccoc1

Standard InChI:  InChI=1S/C25H22F3N3O3S/c1-3-17-4-5-19(23(32)33-2)12-20(17)15-35-24-30-29-22(31(24)13-16-10-11-34-14-16)18-6-8-21(9-7-18)25(26,27)28/h4-12,14H,3,13,15H2,1-2H3

Standard InChI Key:  HXLDDLPDZIPZAU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4564787

   ---

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: 501.53

Molecular Weight (Monoisotopic): 501.1334

AlogP: 6.25

#Rotatable Bonds: 8

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.31

CX LogP: 6.78

CX LogD: 6.78

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.41

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data