2-(5-(cyclopropylmethyl)-3-(4-fluoro-3-(6-methylcyclohex-1-enyl)phenyl)-4-(3-fluoro-4-sulfamoylbenzyl)-1H-pyrazol-1-yl)thiazole-4-carboxylic acid

ID: ALA4292585

PubChem CID: 139465433

Max Phase: Preclinical

Molecular Formula: C31H30F2N4O4S2

Molecular Weight: 624.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CCCC=C1c1cc(-c2nn(-c3nc(C(=O)O)cs3)c(CC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)ccc1F

Standard InChI:  InChI=1S/C31H30F2N4O4S2/c1-17-4-2-3-5-21(17)22-15-20(9-10-24(22)32)29-23(12-19-8-11-28(25(33)13-19)43(34,40)41)27(14-18-6-7-18)37(36-29)31-35-26(16-42-31)30(38)39/h5,8-11,13,15-18H,2-4,6-7,12,14H2,1H3,(H,38,39)(H2,34,40,41)

Standard InChI Key:  HLRYZGDLHKQTNR-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4292585

   ---

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: 624.74

Molecular Weight (Monoisotopic): 624.1677

AlogP: 6.37

#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: 7.46

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -0.93

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