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(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one

ID: ALA223440

Chembl Id: CHEMBL223440

PubChem CID: 11483068

Max Phase: Preclinical

Molecular Formula: C13H15ClN2O

Molecular Weight: 250.73

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1cc(Cl)c2c(c1)[C@@H]1CNCCN1C2=O

Standard InChI: InChI=1S/C13H15ClN2O/c1-2-8-5-9-11-7-15-3-4-16(11)13(17)12(9)10(14)6-8/h5-6,11,15H,2-4,7H2,1H3/t11-/m0/s1

Standard InChI Key: YMMIJLPGZMHLGI-NSHDSACASA-N

Parent:

ALA223440
(R)-7-chloro-9-ethyl-1,3,4,10b-tetrahydropyrazino[2,1-a]-isoindol-6(2H)-one

HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2C Tclin Serotonin 2c (5-HT2c) receptor (11471 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2B Tclin Serotonin receptor (2b and 2c) (118 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HTR2A Tclin Serotonin 2 receptors; 5-HT2a & 5-HT2c (792 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 250.73	Molecular Weight (Monoisotopic): 250.0873	AlogP: 2.00	#Rotatable Bonds: 1
Polar Surface Area: 32.34	Molecular Species: NEUTRAL	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.51	CX Basic pKa: 7.27	CX LogP: 2.11	CX LogD: 1.87
Aromatic Rings: 1	Heavy Atoms: 17	QED Weighted: 0.83	Np Likeness Score: -0.11

1. Wacker DA, Varnes JG, Malmstrom SE, Cao X, Hung CP, Ung T, Wu G, Zhang G, Zuvich E, Thomas MA, Keim WJ, Cullen MJ, Rohrbach KW, Qu Q, Narayanan R, Rossi K, Janovitz E, Lehman-McKeeman L, Malley MF, Devenny J, Pelleymounter MA, Miller KJ, Robl JA.. (2007) Discovery of (R)-9-ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol- 6(2H)-one, a selective, orally active agonist of the 5-HT(2C) receptor., 50 (6): [PMID:17315987] [10.1021/jm0612968]

Source(1):