(+/-)-3-((6R,8aS)-6-(2-(3-chlorophenyl)-2H-tetrazol-5-yl)hexahydropyrrolo[1,2-a]pyrazin-2(1H)-yl)pyrazine-2-carbonitrile

ID: ALA3758266

Chembl Id: CHEMBL3758266

PubChem CID: 15942645

Max Phase: Preclinical

Molecular Formula: C19H18ClN9

Molecular Weight: 407.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1nccnc1N1CCN2[C@@H](CC[C@@H]2c2nnn(-c3cccc(Cl)c3)n2)C1

Standard InChI:  InChI=1S/C19H18ClN9/c20-13-2-1-3-14(10-13)29-25-18(24-26-29)17-5-4-15-12-27(8-9-28(15)17)19-16(11-21)22-6-7-23-19/h1-3,6-7,10,15,17H,4-5,8-9,12H2/t15-,17+/m0/s1

Standard InChI Key:  SOVZWPDZKUHDRE-DOTOQJQBSA-N

Alternative Forms

1. Parent:

   

   ALA3758266

   3-[(6R,8aS)-6-[2-(3-chlorophenyl)tetrazol-5-yl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-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: 407.87

Molecular Weight (Monoisotopic): 407.1374

AlogP: 2.00

#Rotatable Bonds: 3

Polar Surface Area: 99.65

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.48

CX LogP: 3.20

CX LogD: 3.20

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.65

Np Likeness Score: -1.79

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