(S)-3-(5-methyl-4-(4-(trifluoromethyl)phenyl)thiazol-2-ylamino)-N-(3-oxo-1-phenylbutan-2-yl)benzamide

ID: ALA4876881

PubChem CID: 164628000

Max Phase: Preclinical

Molecular Formula: C28H24F3N3O2S

Molecular Weight: 523.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H](Cc1ccccc1)NC(=O)c1cccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)c(C)s2)c1

Standard InChI:  InChI=1S/C28H24F3N3O2S/c1-17(35)24(15-19-7-4-3-5-8-19)33-26(36)21-9-6-10-23(16-21)32-27-34-25(18(2)37-27)20-11-13-22(14-12-20)28(29,30)31/h3-14,16,24H,15H2,1-2H3,(H,32,34)(H,33,36)/t24-/m0/s1

Standard InChI Key:  NSMUIVNOLCCJSQ-DEOSSOPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4876881

   ---

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: 523.58

Molecular Weight (Monoisotopic): 523.1541

AlogP: 6.81

#Rotatable Bonds: 8

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.34

CX Basic pKa: 2.83

CX LogP: 7.42

CX LogD: 7.42

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.27

Np Likeness Score: -1.41

References

1. Zhang Y, Liu J, Wu X, Yang S, Li Y, Liu S, Zhu S, Cao X, Xie Z, Lei X, Huang H, Peng J..  (2021)  Anti-chronic myeloid leukemia activity and quantitative structure-activity relationship of novel thiazole aminobenzamide derivatives.,  44  [PMID:34015503] [10.1016/j.bmcl.2021.128116]

Source

Source(1):

• Scientific Literature