4-(3-(6-(2-methoxyethyl)pyridin-3-yl)-2-methylimidazo[1,2-a]pyrazin-8-yl)morpholine

ID: ALA2180410

Chembl Id: CHEMBL2180410

Cas Number: 1334165-90-0

PubChem CID: 53380290

Max Phase: Preclinical

Molecular Formula: C19H23N5O2

Molecular Weight: 353.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCCc1ccc(-c2c(C)nc3c(N4CCOCC4)nccn23)cn1

Standard InChI:  InChI=1S/C19H23N5O2/c1-14-17(15-3-4-16(21-13-15)5-10-25-2)24-7-6-20-18(19(24)22-14)23-8-11-26-12-9-23/h3-4,6-7,13H,5,8-12H2,1-2H3

Standard InChI Key:  XVWPXHVWMMHZOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2180410

   4-[3-[6-(2-Methoxyethyl)pyridin-3-yl]-2-methylimidazo[1,2-a]pyrazin-8-yl]morpholine

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: 353.43

Molecular Weight (Monoisotopic): 353.1852

AlogP: 2.13

#Rotatable Bonds: 5

Polar Surface Area: 64.78

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.57

CX LogP: 0.70

CX LogD: 0.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.40

References

1. Chappie TA, Helal CJ, Hou X..  (2012)  Current landscape of phosphodiesterase 10A (PDE10A) inhibition.,  55  (17): [PMID:22834877] [10.1021/jm3004976]

2. Bartolomé-Nebreda JM, Alonso de Diego SA, Artola M, Delgado F, Delgado Ó, Martín-Martín ML, Martínez-Viturro CM, Pena MÁ, Tong HM, Van Gool M, Alonso JM, Fontana A, Macdonald GJ, Megens A, Langlois X, Somers M, Vanhoof G, Conde-Ceide S..  (2015)  Identification of a novel orally bioavailable phosphodiesterase 10A (PDE10A) inhibitor with efficacy in animal models of schizophrenia.,  58  (2): [PMID:25495129] [10.1021/jm501651a]

Source

Source(1):

• Scientific Literature