ID: ALA457873

Max Phase: Preclinical

Molecular Formula: C17H21N5O2

Molecular Weight: 327.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CC=C(c2cn(-c3ccncc3)nn2)CC1

Standard InChI:  InChI=1S/C17H21N5O2/c1-17(2,3)24-16(23)21-10-6-13(7-11-21)15-12-22(20-19-15)14-4-8-18-9-5-14/h4-6,8-9,12H,7,10-11H2,1-3H3

Standard InChI Key:  YZMQBHNRNAXMLR-UHFFFAOYSA-N

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

Properties

Molecular Weight: 327.39

Molecular Weight (Monoisotopic): 327.1695

AlogP: 2.69

#Rotatable Bonds: 2

Polar Surface Area: 73.14

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.78

CX LogP: 2.12

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.85

Np Likeness Score: -1.61

References

1. Ito S, Satoh A, Nagatomi Y, Hirata Y, Suzuki G, Kimura T, Satow A, Maehara S, Hikichi H, Hata M, Kawamoto H, Ohta H..  (2008)  Discovery and biological profile of 4-(1-aryltriazol-4-yl)-tetrahydropyridines as an orally active new class of metabotropic glutamate receptor 1 antagonist.,  16  (22): [PMID:18849168] [10.1016/j.bmc.2008.09.060]

Source

Source(1):

• Scientific Literature