(+/-)-2-((6R,9aS)-6-((3-cyanophenyl)ethynyl)dihydro-1H-pyrido[1,2-a]pyrazin-2(6H,7H,8H,9H,9aH)-yl)nicotinonitrile

ID: ALA3759888

Chembl Id: CHEMBL3759888

PubChem CID: 15942646

Max Phase: Preclinical

Molecular Formula: C23H21N5

Molecular Weight: 367.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cccc(C#C[C@H]2CCC[C@H]3CN(c4ncccc4C#N)CCN32)c1

Standard InChI:  InChI=1S/C23H21N5/c24-15-19-5-1-4-18(14-19)9-10-21-7-2-8-22-17-27(12-13-28(21)22)23-20(16-25)6-3-11-26-23/h1,3-6,11,14,21-22H,2,7-8,12-13,17H2/t21-,22+/m1/s1

Standard InChI Key:  NANZGXWLVGECAD-YADHBBJMSA-N

Alternative Forms

1. Parent:

   

   ALA3759888

   2-[(6R,9aS)-6-[2-(3-cyanophenyl)ethynyl]-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]pyridine-3-carbonitrile

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: 367.46

Molecular Weight (Monoisotopic): 367.1797

AlogP: 2.92

#Rotatable Bonds: 1

Polar Surface Area: 66.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.56

CX LogP: 4.19

CX LogD: 4.13

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.73

Np Likeness Score: -1.25

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]

Source

Source(1):

• Scientific Literature