ethyl 5-(5-(1H-imidazol-1-yl)-3-methyl-1-phenyl-1H-pyrazol-4-yl)-7-amino-1,3-dimethyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-pyrano[2,3-d]pyrimidine-6-carboxylate

ID: ALA4451158

Chembl Id: CHEMBL4451158

PubChem CID: 102137221

Max Phase: Preclinical

Molecular Formula: C25H25N7O5

Molecular Weight: 503.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(N)Oc2c(c(=O)n(C)c(=O)n2C)C1c1c(C)nn(-c2ccccc2)c1-n1ccnc1

Standard InChI:  InChI=1S/C25H25N7O5/c1-5-36-24(34)18-17(19-22(33)29(3)25(35)30(4)23(19)37-20(18)26)16-14(2)28-32(15-9-7-6-8-10-15)21(16)31-12-11-27-13-31/h6-13,17H,5,26H2,1-4H3

Standard InChI Key:  WKMHVEZUVKNSQZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4451158

   ethyl 7-amino-5-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-1,3-dimethyl-2,4-dioxo-5H-pyrano[2,3-d]pyrimidine-6-carboxylate

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: 503.52

Molecular Weight (Monoisotopic): 503.1917

AlogP: 1.02

#Rotatable Bonds: 5

Polar Surface Area: 141.19

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.86

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.40

Np Likeness Score: -1.36

References

1. Kalaria PN, Karad SC, Raval DK..  (2018)  A review on diverse heterocyclic compounds as the privileged scaffolds in antimalarial drug discovery.,  158  [PMID:30261467] [10.1016/j.ejmech.2018.08.040]

2. Elattar KM, El-Khateeb AY, Hamed SE..  (2022)  Insights into the recent progress in the medicinal chemistry of pyranopyrimidine analogs.,  13  (5.0): [PMID:35694689] [10.1039/d2md00076h]

Source

Source(1):

• Scientific Literature