5-(4-fluorophenyl)-N-(4-(2-(methylcarbamoyl)pyridin-4-yloxy)phenyl)-2-(trifluoromethyl)thiazole-4-carboxamide

ID: ALA4870763

Chembl Id: CHEMBL4870763

PubChem CID: 164621988

Max Phase: Preclinical

Molecular Formula: C24H16F4N4O3S

Molecular Weight: 516.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(C(F)(F)F)sc3-c3ccc(F)cc3)cc2)ccn1

Standard InChI:  InChI=1S/C24H16F4N4O3S/c1-29-21(33)18-12-17(10-11-30-18)35-16-8-6-15(7-9-16)31-22(34)19-20(13-2-4-14(25)5-3-13)36-23(32-19)24(26,27)28/h2-12H,1H3,(H,29,33)(H,31,34)

Standard InChI Key:  UXWOHUGVMXQDJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4870763

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 516.48

Molecular Weight (Monoisotopic): 516.0879

AlogP: 5.77

#Rotatable Bonds: 6

Polar Surface Area: 93.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.17

CX Basic pKa: 3.03

CX LogP: 4.89

CX LogD: 4.89

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.32

References

1.  (2020)  Hipk inhibitors and methods of use thereof, 

Source

Source(1):

• Patent Bioactivity Data