2,9,9-trimethyl-12-phenyl-9,10-dihydro-8H-chromeno[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-11(12H)-one

ID: ALA5283070

Chembl Id: CHEMBL5283070

Max Phase: Preclinical

Molecular Formula: C21H20N4O2

Molecular Weight: 360.42

Names and Identifiers

Canonical SMILES:  Cc1nc2c3c(ncn2n1)OC1=C(C(=O)CC(C)(C)C1)C3c1ccccc1

Standard InChI:  InChI=1S/C21H20N4O2/c1-12-23-19-18-16(13-7-5-4-6-8-13)17-14(26)9-21(2,3)10-15(17)27-20(18)22-11-25(19)24-12/h4-8,11,16H,9-10H2,1-3H3

Standard InChI Key:  PVQWHELKYHYCDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5283070

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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: 360.42

Molecular Weight (Monoisotopic): 360.1586

AlogP: 3.60

#Rotatable Bonds: 1

Polar Surface Area: 69.38

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.44

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.09

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