2-(5-(cyclopropylmethyl)-3-(3',6-difluoro-4'-methylbiphenyl-3-yl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

ID: ALA4287763

PubChem CID: 139465444

Max Phase: Preclinical

Molecular Formula: C31H25F3N4O4S2

Molecular Weight: 638.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cc1F

Standard InChI:  InChI=1S/C31H25F3N4O4S2/c1-16-2-6-19(14-24(16)33)21-13-20(7-8-23(21)32)29-22(10-18-5-9-28(25(34)11-18)44(35,41)42)27(12-17-3-4-17)38(37-29)31-36-26(15-43-31)30(39)40/h2,5-9,11,13-15,17H,3-4,10,12H2,1H3,(H,39,40)(H2,35,41,42)

Standard InChI Key:  WISPUGCBGDEBHD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4287763

   ---

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: 638.69

Molecular Weight (Monoisotopic): 638.1269

AlogP: 6.28

#Rotatable Bonds: 9

Polar Surface Area: 128.17

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.17

CX Basic pKa: 1.39

CX LogP: 7.63

CX LogD: 4.29

Aromatic Rings: 5

Heavy Atoms: 44

QED Weighted: 0.20

Np Likeness Score: -1.32

References

1. Kargbo RB..  (2018)  Thiazole Derivatives as Inhibitors for the Treatment of Cancer Cells Resistant.,  9  (3): [PMID:29541354] [10.1021/acsmedchemlett.8b00069]

Source

Source(1):

• Scientific Literature