1-(4-(3,4-dichlorophenyl)-5-(isopropylthio)thiazol-2-yl)-3-methyl-4-(4-(trifluoromethyl)phenyl)-1H-pyrazole-5-carboxylic acid

ID: ALA4229245

PubChem CID: 124108430

Max Phase: Preclinical

Molecular Formula: C24H18Cl2F3N3O2S2

Molecular Weight: 572.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(-c2nc(-c3ccc(Cl)c(Cl)c3)c(SC(C)C)s2)c(C(=O)O)c1-c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H18Cl2F3N3O2S2/c1-11(2)35-22-19(14-6-9-16(25)17(26)10-14)30-23(36-22)32-20(21(33)34)18(12(3)31-32)13-4-7-15(8-5-13)24(27,28)29/h4-11H,1-3H3,(H,33,34)

Standard InChI Key:  WOYNMHCUEOKFQF-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4229245

   ---

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: 572.46

Molecular Weight (Monoisotopic): 571.0170

AlogP: 8.50

#Rotatable Bonds: 6

Polar Surface Area: 68.01

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.38

CX Basic pKa: 0.44

CX LogP: 8.24

CX LogD: 4.83

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.50

References

1. Cooper AB, Ciblat S, Shipps G, Levine J, Kostura M, Oza V, Constantineau-Forget L, Dery M, Grand-Maitre C, Bruneau-Latour N, Bellavance E, Patane M, Siddiqui A, Luther M..  (2017)  1-Thiazol-2-yl-N-3-methyl-1H-pyrozole-5-carboxylic acid derivatives as antitumor agents.,  27  (18): [PMID:28844391] [10.1016/j.bmcl.2017.08.003]

Source

Source(1):

• Scientific Literature