ethyl-3-(2-(benzo[d]oxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamido)benzoate

ID: ALA5082955

PubChem CID: 166629602

Max Phase: Preclinical

Molecular Formula: C28H24ClN5O4

Molecular Weight: 529.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1ccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)cc1

Standard InChI:  InChI=1S/C28H24ClN5O4/c1-3-37-26(36)17-12-14-18(15-13-17)31-25(35)23-16(2)30-27(33-24(23)19-8-4-5-9-20(19)29)34-28-32-21-10-6-7-11-22(21)38-28/h4-15,24H,3H2,1-2H3,(H,31,35)(H2,30,32,33,34)

Standard InChI Key:  IRXNSBSFWSKZAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5082955

   ---

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: 529.98

Molecular Weight (Monoisotopic): 529.1517

AlogP: 5.68

#Rotatable Bonds: 6

Polar Surface Area: 117.85

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.61

CX Basic pKa: 3.73

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.09

References

1.  (2021)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data