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

ID: ALA4847460

Chembl Id: CHEMBL4847460

PubChem CID: 164614365

Max Phase: Preclinical

Molecular Formula: C28H29FN6O3S

Molecular Weight: 548.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CNC(=O)c1cc(Oc2ccc(NC(=O)c3nc(SC)n(CCN(C)C)c3-c3ccc(F)cc3)cc2)ccn1

Standard InChI:  InChI=1S/C28H29FN6O3S/c1-30-26(36)23-17-22(13-14-31-23)38-21-11-9-20(10-12-21)32-27(37)24-25(18-5-7-19(29)8-6-18)35(16-15-34(2)3)28(33-24)39-4/h5-14,17H,15-16H2,1-4H3,(H,30,36)(H,32,37)

Standard InChI Key:  IGMUGSAQSSLQGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4847460

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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: 548.64

Molecular Weight (Monoisotopic): 548.2006

AlogP: 4.77

#Rotatable Bonds: 10

Polar Surface Area: 101.38

Molecular Species: BASE

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.83

CX Basic pKa: 8.99

CX LogP: 4.34

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -1.53

References

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

Source

Source(1):

• Patent Bioactivity Data