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

ID: ALA5193395

PubChem CID: 73336305

Max Phase: Preclinical

Molecular Formula: C28H24ClN5O4

Molecular Weight: 529.98

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cccc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)c1

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

Standard InChI Key:  VLAUTIPAOSIACQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5193395

   Ethyl 3-[[2-(1,3-benzoxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carbonyl]amino]benzoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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: 3.62

CX LogP: 5.30

CX LogD: 5.30

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.27

Np Likeness Score: -1.17

References

1. Liu L, Tang M, Pragani R, Whitby FG, Zhang YQ, Balakrishnan B, Fang Y, Karavadhi S, Tao D, LeClair CA, Hall MD, Marugan JJ, Boxer M, Shen M, Hill CP, Lai K, Patnaik S..  (2021)  Structure-Based Optimization of Small Molecule Human Galactokinase Inhibitors.,  64  (18.0): [PMID:34491744] [10.1021/acs.jmedchem.1c00945]

Source

Source(1):

• Scientific Literature