5-[4-(4-Fluoro-benzyl)-piperazin-1-yl]-pyrrolo[1,2-a]thieno[2,3-e]pyrazine

Names and Identifiers

Canonical SMILES: Fc1ccc(CN2CCN(c3nc4sccc4n4cccc34)CC2)cc1

Standard InChI: InChI=1S/C20H19FN4S/c21-16-5-3-15(4-6-16)14-23-9-11-24(12-10-23)19-17-2-1-8-25(17)18-7-13-26-20(18)22-19/h1-8,13H,9-12,14H2

Standard InChI Key: YTWMOTHGBHTPOA-UHFFFAOYSA-N

Parent:

ALA52772
8-[4-[(4-Fluorophenyl)methyl]piperazin-1-yl]-5-thia-1,7-diazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 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

HTR3A Tclin Serotonin 3 (5-HT3) receptor (617 Activities)

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

Htr1b Serotonin 1b (5-HT1b) receptor (2343 Activities)

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

HTR1D Serotonin 1d (5-HT1d) receptor (179 Activities)

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

HTR2A Serotonin 2a (5-HT2a) receptor (162 Activities)

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

Htr3a Serotonin 3 (5-HT3) receptor (1834 Activities)

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

NG108-15 (132 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: 366.47	Molecular Weight (Monoisotopic): 366.1314	AlogP: 4.01	#Rotatable Bonds: 3
Polar Surface Area: 23.78	Molecular Species: NEUTRAL	HBA: 5	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 7.10	CX LogP: 4.08	CX LogD: 3.91
Aromatic Rings: 4	Heavy Atoms: 26	QED Weighted: 0.55	Np Likeness Score: -2.15

1. Prunier H, Rault S, Lancelot JC, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Misslin R, Guardiola-Lemaitre B, Hamon M.. (1997) Novel and selective partial agonists of 5-HT3 receptors. 2. Synthesis and biological evaluation of piperazinopyridopyrrolopyrazines, piperazinopyrroloquinoxalines, and piperazinopyridopyrroloquinoxalines., 40 (12): [PMID:9191957] [10.1021/jm960501o]
2. Rault S, Lancelot JC, Prunier H, Robba M, Renard P, Delagrange P, Pfeiffer B, Caignard DH, Guardiola-Lemaitre B, Hamon M.. (1996) Novel selective and partial agonists of 5-HT3 receptors. Part 1. Synthesis and biological evaluation of piperazinopyrrolothienopyrazines., 39 (10): [PMID:8642566] [10.1021/jm950543x]

Source(1):