5-(2-(benzo[d]oxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamido)nicotinicacid

ID: ALA5076512

PubChem CID: 156899017

Max Phase: Preclinical

Molecular Formula: C25H19ClN6O4

Molecular Weight: 502.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2cncc(C(=O)O)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C25H19ClN6O4/c1-13-20(22(33)29-15-10-14(23(34)35)11-27-12-15)21(16-6-2-3-7-17(16)26)31-24(28-13)32-25-30-18-8-4-5-9-19(18)36-25/h2-12,21H,1H3,(H,29,33)(H,34,35)(H2,28,30,31,32)

Standard InChI Key:  JTQMHQQHIGQUSQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5076512

   ---

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: 502.92

Molecular Weight (Monoisotopic): 502.1156

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 141.74

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.70

CX Basic pKa: 5.46

CX LogP: 2.76

CX LogD: 0.08

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -1.14

References

1.  (2021)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data