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Compounds
ALA370457

(S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one

ID: ALA370457

Chembl Id: CHEMBL370457

PubChem CID: 11704501

Max Phase: Preclinical

Molecular Formula: C24H27FN4O2

Molecular Weight: 422.50

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@@H]1Oc2c(cccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)NC1=O

Standard InChI: InChI=1S/C24H27FN4O2/c1-16-24(30)27-21-5-2-6-22(23(21)31-16)29-12-10-28(11-13-29)9-3-4-17-15-26-20-8-7-18(25)14-19(17)20/h2,5-8,14-16,26H,3-4,9-13H2,1H3,(H,27,30)/t16-/m0/s1

Standard InChI Key: SDAMYSWGWHXMRT-INIZCTEOSA-N

Alternative Forms

Parent:

ALA370457
(S)-8-{4-[3-(5-Fluoro-1H-indol-3-yl)-propyl]-piperazin-1-yl}-2-methyl-4H-benzo[1,4]oxazin-3-one

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

Associated Targets(non-human)

Slc6a4 Serotonin transporter (6087 Activities)

Discover Target: Slc6a4

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

Drd2 Dopamine D2 receptor (252 Activities)

Discover Target: Drd2

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

Slc6a4 Serotonin transporter (150 Activities)

Discover Target: Slc6a4

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: 422.50	Molecular Weight (Monoisotopic): 422.2118	AlogP: 3.78	#Rotatable Bonds: 5
Polar Surface Area: 60.60	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 11.50	CX Basic pKa: 8.30	CX LogP: 3.98	CX LogD: 3.03
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.66	Np Likeness Score: -0.93

References

1. Smid P, Coolen HK, Keizer HG, van Hes R, de Moes JP, den Hartog AP, Stork B, Plekkenpol RH, Niemann LC, Stroomer CN, Tulp MT, van Stuivenberg HH, McCreary AC, Hesselink MB, Herremans AH, Kruse CG.. (2005) Synthesis, structure-activity relationships, and biological properties of 1-heteroaryl-4-[omega-(1H-indol-3-yl)alkyl]piperazines, novel potential antipsychotics combining potent dopamine D2 receptor antagonism with potent serotonin reuptake inhibition., 48 (22): [PMID:16250644] [10.1021/jm050148z]

Source

Source(1):

Scientific Literature