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

ID: ALA4228787

PubChem CID: 124119790

Max Phase: Preclinical

Molecular Formula: C25H20Cl2N4O3S2

Molecular Weight: 559.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C#N)cc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C(=O)O)c1

Standard InChI:  InChI=1S/C25H20Cl2N4O3S2/c1-12(2)35-24-21(15-5-6-18(26)19(27)10-15)29-25(36-24)31-22(23(32)33)20(13(3)30-31)16-7-14(11-28)8-17(9-16)34-4/h5-10,12H,1-4H3,(H,32,33)

Standard InChI Key:  XTXXRIMNXMIIEE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4228787

   ---

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: 559.50

Molecular Weight (Monoisotopic): 558.0354

AlogP: 7.36

#Rotatable Bonds: 7

Polar Surface Area: 101.03

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.37

CX Basic pKa: 0.44

CX LogP: 7.06

CX LogD: 3.65

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.24

Np Likeness Score: -1.52

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