2-(14-(4-chlorophenyl)-13-oxo-13,14-dihydrochromeno[3',4':5,6]pyrano[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl)acetonitrile

ID: ALA5280831

Chembl Id: CHEMBL5280831

Max Phase: Preclinical

Molecular Formula: C23H12ClN5O3

Molecular Weight: 441.83

Names and Identifiers

Canonical SMILES:  N#CCc1nc2c3c(ncn2n1)Oc1c(c(=O)oc2ccccc12)C3c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H12ClN5O3/c24-13-7-5-12(6-8-13)17-18-20(14-3-1-2-4-15(14)31-23(18)30)32-22-19(17)21-27-16(9-10-25)28-29(21)11-26-22/h1-8,11,17H,9H2

Standard InChI Key:  FATOOYVNOQZQTC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280831

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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: 441.83

Molecular Weight (Monoisotopic): 441.0629

AlogP: 4.24

#Rotatable Bonds: 2

Polar Surface Area: 106.31

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.78

CX Basic pKa: 0.11

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.11

References

1. 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