N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methyl-pyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

ID: ALA5084931

PubChem CID: 46926076

Max Phase: Preclinical

Molecular Formula: C24H19ClN8O3

Molecular Weight: 502.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)Nc2noc3ccccc23)C(c2nn(C)cc2Cl)N=C(Nc2nc3ccccc3o2)N1

Standard InChI:  InChI=1S/C24H19ClN8O3/c1-12-18(22(34)29-21-13-7-3-5-9-16(13)36-32-21)20(19-14(25)11-33(2)31-19)28-23(26-12)30-24-27-15-8-4-6-10-17(15)35-24/h3-11,20H,1-2H3,(H,29,32,34)(H2,26,27,28,30)

Standard InChI Key:  NXSRRNBLWSIULY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5084931

   N-(1,2-benzoxazol-3-yl)-2-(1,3-benzoxazol-2-ylamino)-4-(4-chloro-1-methylpyrazol-3-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

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): 502.1269

AlogP: 4.38

#Rotatable Bonds: 4

Polar Surface Area: 135.40

Molecular Species: NEUTRAL

HBA: 10

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.77

CX Basic pKa: 3.29

CX LogP: 3.58

CX LogD: 3.56

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.39

References

1.  (2019)  Galactokinase inhibitors for the treatment and prevention of associated diseases and disorders, 

Source

Source(1):

• Patent Bioactivity Data