(R)-5-(4-methyl-5-(1-(2-m-tolyl-2H-tetrazol-5-yl)ethoxy)-4H-1,2,4-triazol-3-yl)pyridazin-3(2H)-one

ID: ALA3759977

Chembl Id: CHEMBL3759977

PubChem CID: 24853384

Max Phase: Preclinical

Molecular Formula: C17H17N9O2

Molecular Weight: 379.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(-n2nnc([C@@H](C)Oc3nnc(-c4cn[nH]c(=O)c4)n3C)n2)c1

Standard InChI:  InChI=1S/C17H17N9O2/c1-10-5-4-6-13(7-10)26-23-15(20-24-26)11(2)28-17-22-21-16(25(17)3)12-8-14(27)19-18-9-12/h4-9,11H,1-3H3,(H,19,27)/t11-/m1/s1

Standard InChI Key:  UBBUIIAEFUPFIG-LLVKDONJSA-N

Alternative Forms

1. Parent:

   

   ALA3759977

   4-[4-methyl-5-[(1R)-1-[2-(3-methylphenyl)tetrazol-5-yl]ethoxy]-1,2,4-triazol-3-yl]-1H-pyridazin-6-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: 379.38

Molecular Weight (Monoisotopic): 379.1505

AlogP: 0.99

#Rotatable Bonds: 5

Polar Surface Area: 129.29

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.41

CX Basic pKa: 0.84

CX LogP: 2.00

CX LogD: 2.00

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.66

References

1. Topiol S, Sabio M..  (2016)  7TM X-ray structures for class C GPCRs as new drug-discovery tools. 1. mGluR5.,  26  (2): [PMID:26706173] [10.1016/j.bmcl.2015.11.087]

2.  (2008)  MgluR5 modulators, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data