(S)-3-(5-ethyl-4-phenylthiazol-2-ylamino)-N-(3-oxo-1-phenylbutan-2-yl)benzamide

ID: ALA4872864

PubChem CID: 164624364

Max Phase: Preclinical

Molecular Formula: C28H27N3O2S

Molecular Weight: 469.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1sc(Nc2cccc(C(=O)N[C@@H](Cc3ccccc3)C(C)=O)c2)nc1-c1ccccc1

Standard InChI:  InChI=1S/C28H27N3O2S/c1-3-25-26(21-13-8-5-9-14-21)31-28(34-25)29-23-16-10-15-22(18-23)27(33)30-24(19(2)32)17-20-11-6-4-7-12-20/h4-16,18,24H,3,17H2,1-2H3,(H,29,31)(H,30,33)/t24-/m0/s1

Standard InChI Key:  RXYJQHCAZRIYOK-DEOSSOPVSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4872864

   ---

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: 469.61

Molecular Weight (Monoisotopic): 469.1824

AlogP: 6.05

#Rotatable Bonds: 9

Polar Surface Area: 71.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.30

CX Basic pKa: 2.74

CX LogP: 6.99

CX LogD: 6.99

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.31

Np Likeness Score: -1.25

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