6,8-dimethyl-4-((4-propyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

ID: ALA1779341

Chembl Id: CHEMBL1779341

PubChem CID: 53389526

Max Phase: Preclinical

Molecular Formula: C21H23N5O2

Molecular Weight: 377.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(CN2C(=O)COc3c(C)cc(C)cc32)nnc1-c1ccccn1

Standard InChI:  InChI=1S/C21H23N5O2/c1-4-9-25-18(23-24-21(25)16-7-5-6-8-22-16)12-26-17-11-14(2)10-15(3)20(17)28-13-19(26)27/h5-8,10-11H,4,9,12-13H2,1-3H3

Standard InChI Key:  MVJVDYKYYNCJKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1779341

   6,8-dimethyl-4-((4-propyl-5-(pyridin-2-yl)-4H-1,2,4-triazol-3-yl)methyl)-2H-benzo[b][1,4]oxazin-3(4H)-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 377.45

Molecular Weight (Monoisotopic): 377.1852

AlogP: 3.29

#Rotatable Bonds: 5

Polar Surface Area: 73.14

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.14

CX LogP: 2.66

CX LogD: 2.66

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.64

References

1. Du X, Lizarzaburu M, Turcotte S, Lee T, Greenberg J, Shan B, Fan P, Ling Y, Medina JC, Houze J..  (2011)  Optimization of triazoles as novel and potent nonphlorizin SGLT2 inhibitors.,  21  (12): [PMID:21565497] [10.1016/j.bmcl.2011.04.053]

Source

Source(1):

• Scientific Literature