N-(4-(6-bromo-1-methyl-1H-indazol-5-yloxy)phenyl)-5-(4-fluorophenyl)-2-(methylthio)oxazole-4-carboxamide

ID: ALA4875968

Chembl Id: CHEMBL4875968

PubChem CID: 164625964

Max Phase: Preclinical

Molecular Formula: C25H18BrFN4O3S

Molecular Weight: 553.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CSc1nc(C(=O)Nc2ccc(Oc3cc4cnn(C)c4cc3Br)cc2)c(-c2ccc(F)cc2)o1

Standard InChI:  InChI=1S/C25H18BrFN4O3S/c1-31-20-12-19(26)21(11-15(20)13-28-31)33-18-9-7-17(8-10-18)29-24(32)22-23(34-25(30-22)35-2)14-3-5-16(27)6-4-14/h3-13H,1-2H3,(H,29,32)

Standard InChI Key:  OZNDXTVFYBRFIJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4875968

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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: 553.41

Molecular Weight (Monoisotopic): 552.0267

AlogP: 6.90

#Rotatable Bonds: 6

Polar Surface Area: 82.18

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.27

CX Basic pKa: 1.41

CX LogP: 6.13

CX LogD: 6.13

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.23

Np Likeness Score: -1.34

References

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

Source

Source(1):

• Patent Bioactivity Data