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

ID: ALA1762504

Chembl Id: CHEMBL1762504

PubChem CID: 52918252

Max Phase: Preclinical

Molecular Formula: C22H21Cl3N4O2

Molecular Weight: 479.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCn1c(CCc2ccc(Cl)cc2)nnc1CN1C(=O)COc2c(Cl)cc(Cl)cc21

Standard InChI:  InChI=1S/C22H21Cl3N4O2/c1-2-9-28-19(8-5-14-3-6-15(23)7-4-14)26-27-20(28)12-29-18-11-16(24)10-17(25)22(18)31-13-21(29)30/h3-4,6-7,10-11H,2,5,8-9,12-13H2,1H3

Standard InChI Key:  XMXPDOACJPQJLR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1762504

   6,8-dichloro-4-((5-(4-chlorophenethyl)-4-propyl-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: 479.80

Molecular Weight (Monoisotopic): 478.0730

AlogP: 5.36

#Rotatable Bonds: 7

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.23

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.35

References

1. Li AR, Zhang J, Greenberg J, Lee T, Liu J..  (2011)  Discovery of non-glucoside SGLT2 inhibitors.,  21  (8): [PMID:21398124] [10.1016/j.bmcl.2011.02.056]

Source

Source(1):

• Scientific Literature