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

ID: ALA5277057

Chembl Id: CHEMBL5277057

Max Phase: Preclinical

Molecular Formula: C22H19N5O2

Molecular Weight: 385.43

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)Oc1ncn3nc(CC#N)nc3c1C2c1ccccc1

Standard InChI:  InChI=1S/C22H19N5O2/c1-22(2)10-14(28)18-15(11-22)29-21-19(17(18)13-6-4-3-5-7-13)20-25-16(8-9-23)26-27(20)12-24-21/h3-7,12,17H,8,10-11H2,1-2H3

Standard InChI Key:  IXGKODVDEVNBKI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277057

   ---

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: 385.43

Molecular Weight (Monoisotopic): 385.1539

AlogP: 3.36

#Rotatable Bonds: 2

Polar Surface Area: 93.17

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.78

CX Basic pKa: 0.12

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.12

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