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

ID: ALA4227515

Chembl Id: CHEMBL4227515

PubChem CID: 124108513

Max Phase: Preclinical

Molecular Formula: C23H17Cl4N3O2S2

Molecular Weight: 573.35

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-c1cc(Cl)cc(Cl)c1

Standard InChI:  InChI=1S/C23H17Cl4N3O2S2/c1-10(2)33-22-19(12-4-5-16(26)17(27)8-12)28-23(34-22)30-20(21(31)32)18(11(3)29-30)13-6-14(24)9-15(25)7-13/h4-10H,1-3H3,(H,31,32)

Standard InChI Key:  YHBFECVIZKHLOV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4227515

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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: 573.35

Molecular Weight (Monoisotopic): 570.9516

AlogP: 8.78

#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: 3.37

CX Basic pKa: 0.44

CX LogP: 8.57

CX LogD: 5.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.23

Np Likeness Score: -1.43

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