2-(4-(5-(thiophen-3-yl)-1H-benzo[d]imidazol-1-yl)phenyl)-N-(3-(trifluoromethyl)phenyl)acetamide

ID: ALA5288067

Max Phase: Preclinical

Molecular Formula: C26H18F3N3OS

Molecular Weight: 477.51

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(-n2cnc3cc(-c4ccsc4)ccc32)cc1)Nc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C26H18F3N3OS/c27-26(28,29)20-2-1-3-21(14-20)31-25(33)12-17-4-7-22(8-5-17)32-16-30-23-13-18(6-9-24(23)32)19-10-11-34-15-19/h1-11,13-16H,12H2,(H,31,33)

Standard InChI Key:  UUOLCUOQNSRILY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5288067

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 477.51

Molecular Weight (Monoisotopic): 477.1123

AlogP: 6.95

#Rotatable Bonds: 5

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.72

CX Basic pKa: 4.79

CX LogP: 6.52

CX LogD: 6.52

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.30

Np Likeness Score: -2.15

References

1. Sun D, Zhao Y, Zhang S, Zhang L, Liu B, Ouyang L..  (2020)  Dual-target kinase drug design: Current strategies and future directions in cancer therapy.,  188  [PMID:31931340] [10.1016/j.ejmech.2019.112025]

Source

Source(1):

• Scientific Literature