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

ID: ALA5278331

Chembl Id: CHEMBL5278331

Max Phase: Preclinical

Molecular Formula: C20H18N4O2

Molecular Weight: 346.39

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)Oc1ncn3ncnc3c1C2c1ccccc1

Standard InChI:  InChI=1S/C20H18N4O2/c1-20(2)8-13(25)16-14(9-20)26-19-17(15(16)12-6-4-3-5-7-12)18-21-10-23-24(18)11-22-19/h3-7,10-11,15H,8-9H2,1-2H3

Standard InChI Key:  AMNQKAALYPDPHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278331

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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: 346.39

Molecular Weight (Monoisotopic): 346.1430

AlogP: 3.29

#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: 1.46

CX LogP: 3.06

CX LogD: 3.06

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -0.89

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