2-((7-amino-6-fluorobenzo[d]oxazol-2-yl)amino)-4-(2-chloro-4-methylphenyl)-6-methyl-N-((1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl)methyl)-1,4-dihydropyrimidine-5-carboxamide

ID: ALA5094940

Chembl Id: CHEMBL5094940

PubChem CID: 156898613

Max Phase: Preclinical

Molecular Formula: C26H23ClF4N8O2

Molecular Weight: 590.97

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)NCc2cnn(CC(F)(F)F)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1

Standard InChI:  InChI=1S/C26H23ClF4N8O2/c1-12-3-4-15(16(27)7-12)21-19(23(40)33-8-14-9-34-39(10-14)11-26(29,30)31)13(2)35-24(37-21)38-25-36-18-6-5-17(28)20(32)22(18)41-25/h3-7,9-10,21H,8,11,32H2,1-2H3,(H,33,40)(H2,35,36,37,38)

Standard InChI Key:  SKEVXQAGQICIKO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5094940

   ---

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: 590.97

Molecular Weight (Monoisotopic): 590.1569

AlogP: 4.97

#Rotatable Bonds: 6

Polar Surface Area: 135.39

Molecular Species: NEUTRAL

HBA: 9

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.49

CX Basic pKa: 5.04

CX LogP: 3.86

CX LogD: 3.85

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.18

Np Likeness Score: -1.49

References

1.  (2021)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data