4-(4-(5-(4-fluorophenyl)-2-(methylthio)-1H-imidazole-4-carboxamido)phenoxy)-N-methylpicolinamide

ID: ALA4874174

PubChem CID: 71609301

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(SC)[nH]c3-c3ccc(F)cc3)cc2)ccn1

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

Standard InChI Key:  KDOZAEJOEQUVJX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4874174

   4-[4-[[4-(4-fluorophenyl)-2-methylsulfanyl-1H-imidazole-5-carbonyl]amino]phenoxy]-N-methylpyridine-2-carboxamide

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: 4.74

#Rotatable Bonds: 7

Polar Surface Area: 109.00

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.89

CX Basic pKa: 3.07

CX LogP: 4.10

CX LogD: 3.99

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -1.39

References

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

Source

Source(1):

• Patent Bioactivity Data