(1E,4E)-1-(1-(sec-Butyl)-1H-imidazol-2-yl)-5-(2-methyl-4-(trifluoromethyl)thiazol-5-yl)penta-1,4-dien-3-one

ID: ALA4206838

Chembl Id: CHEMBL4206838

PubChem CID: 145978596

Max Phase: Preclinical

Molecular Formula: C17H18F3N3OS

Molecular Weight: 369.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(C)n1ccnc1/C=C/C(=O)/C=C/c1sc(C)nc1C(F)(F)F

Standard InChI:  InChI=1S/C17H18F3N3OS/c1-4-11(2)23-10-9-21-15(23)8-6-13(24)5-7-14-16(17(18,19)20)22-12(3)25-14/h5-11H,4H2,1-3H3/b7-5+,8-6+

Standard InChI Key:  MDSTXUAXFNIBBZ-KQQUZDAGSA-N

Alternative Forms

1. Parent:

   

   ALA4206838

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 369.41

Molecular Weight (Monoisotopic): 369.1123

AlogP: 4.93

#Rotatable Bonds: 6

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.00

CX LogP: 4.63

CX LogD: 4.61

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.68

Np Likeness Score: -1.03

References

1. Zhang X, Guo S, Chen C, Perez GR, Zhang C, Patanapongpibul M, Subrahmanyam N, Wang R, Keith J, Chen G, Dong Y, Zhang Q, Zhong Q, Zheng S, Wang G, Chen QH..  (2017)  Asymmetric 1,5-diarylpenta-1,4-dien-3-ones: Antiproliferative activity in prostate epithelial cell models and pharmacokinetic studies.,  137  [PMID:28601720] [10.1016/j.ejmech.2017.05.062]

Source

Source(1):

• Scientific Literature