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Compounds
ALA163605

3-Ethyl-6-{4-[4-(4-fluoro-phenyl)-4-oxo-butyl]-piperazin-1-ylmethyl}-2-methyl-1,5,6,7-tetrahydro-indol-4-one

ID: ALA163605

Chembl Id: CHEMBL163605

PubChem CID: 10455878

Max Phase: Preclinical

Molecular Formula: C26H34FN3O2

Molecular Weight: 439.58

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1c(C)[nH]c2c1C(=O)CC(CN1CCN(CCCC(=O)c3ccc(F)cc3)CC1)C2

Standard InChI: InChI=1S/C26H34FN3O2/c1-3-22-18(2)28-23-15-19(16-25(32)26(22)23)17-30-13-11-29(12-14-30)10-4-5-24(31)20-6-8-21(27)9-7-20/h6-9,19,28H,3-5,10-17H2,1-2H3

Standard InChI Key: NWIRMMHLUWBLSN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA163605
3-Ethyl-6-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2-methyl-1,5,6,7-tetrahydroindol-4-one

Associated Targets(Human)

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

Discover Target: HTR2C

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

DRD2 Tclin Dopamine D2 receptor and serotonin 2a receptor (120 Activities)

Discover Target: DRD2

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

Associated Targets(non-human)

Htr2a Serotonin 2a (5-HT2a) receptor (3540 Activities)

Discover Target: Htr2a

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

Htr2b Serotonin 2b (5-HT2b) receptor (321 Activities)

Discover Target: Htr2b

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

Htr2b Serotonin receptor 2a and 2b (5HT2A and 5HT2B) (71 Activities)

Discover Target: Htr2b

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

Htr2c Serotonin receptor 2a and 2c (5HT2A and 5HT2C) (162 Activities)

Discover Target: Htr2c

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

Drd2 Dopamine D2 receptor (7893 Activities)

Discover Target: Drd2

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

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 439.58	Molecular Weight (Monoisotopic): 439.2635	AlogP: 4.05	#Rotatable Bonds: 8
Polar Surface Area: 56.41	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.03	CX LogP: 3.67	CX LogD: 3.51
Aromatic Rings: 2	Heavy Atoms: 32	QED Weighted: 0.63	Np Likeness Score: -0.87

References

1. Brea J, Rodrigo J, Carrieri A, Sanz F, Cadavid MI, Enguix MJ, Villazón M, Mengod G, Caro Y, Masaguer CF, Raviña E, Centeno NB, Carotti A, Loza MI.. (2002) New serotonin 5-HT(2A), 5-HT(2B), and 5-HT(2C) receptor antagonists: synthesis, pharmacology, 3D-QSAR, and molecular modeling of (aminoalkyl)benzo and heterocycloalkanones., 45 (1): [PMID:11754579] [10.1021/jm011014y]
2. Masaguer CF, Ravina E, Loza I, Fontenla J. (1997) New cyclic butyrophenone derivatives in the indole series as potential atypical antipsychotics. A simple and practical synthesis of 6-aminomethyl-tetrahydroindol-4-ones and their affinites for D2 and 5-HT2A receptors, 7 (7): [10.1016/S0960-894X(97)00131-5]

Source

Source(1):

Scientific Literature