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

ID: ALA4855979

Chembl Id: CHEMBL4855979

PubChem CID: 164610795

Max Phase: Preclinical

Molecular Formula: C24H20FN5O3S

Molecular Weight: 477.52

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H20FN5O3S/c1-26-22(31)19-13-18(11-12-28-19)33-17-9-7-16(8-10-17)29-23(32)20-21(34-24(27-2)30-20)14-3-5-15(25)6-4-14/h3-13H,1-2H3,(H,26,31)(H,27,30)(H,29,32)

Standard InChI Key:  COZPXWPFUXGQRD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855979

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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: 477.52

Molecular Weight (Monoisotopic): 477.1271

AlogP: 4.79

#Rotatable Bonds: 7

Polar Surface Area: 105.24

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.64

CX Basic pKa: 3.03

CX LogP: 3.80

CX LogD: 3.80

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.43

References

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

Source

Source(1):

• Patent Bioactivity Data