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11-(1-Methyl-piperidin-4-ylidene)-9-trifluoromethylsulfanyl-6,11-dihydro-5H-benzo[d]pyrrolo[1,2-a]azepine

ID: ALA368475

Chembl Id: CHEMBL368475

PubChem CID: 13141187

Max Phase: Preclinical

Molecular Formula: C20H21F3N2S

Molecular Weight: 378.46

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN1CCC(=C2c3cc(SC(F)(F)F)ccc3CCn3cccc32)CC1

Standard InChI: InChI=1S/C20H21F3N2S/c1-24-10-6-15(7-11-24)19-17-13-16(26-20(21,22)23)5-4-14(17)8-12-25-9-2-3-18(19)25/h2-5,9,13H,6-8,10-12H2,1H3

Standard InChI Key: FIYYHZQEJYUHEB-UHFFFAOYSA-N

Parent:

ALA368475
11-(1-Methylpiperidin-4-ylidene)-9-(trifluoromethylsulfanyl)-5,6-dihydropyrrolo[2,1-b][3]benzazepine

Drd5 Dopamine receptor (1304 Activities)

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

ADRA1A Alpha-1a adrenergic receptor (303 Activities)

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

ADRA2A Alpha-2a adrenergic receptor (162 Activities)

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

Htr1b Serotonin 1 (5-HT1) receptor (408 Activities)

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

Chrm1 Muscarinic acetylcholine receptor (3770 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: 378.46	Molecular Weight (Monoisotopic): 378.1378	AlogP: 5.18	#Rotatable Bonds: 1
Polar Surface Area: 8.17	Molecular Species: NEUTRAL	HBA: 3	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 2	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 7.98	CX LogP: 5.25	CX LogD: 4.57
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.63	Np Likeness Score: -0.68

1. Remy DC, Britcher SF, King SW, Anderson PS, Hunt CA, Randall WC, Bélanger P, Atkinson JG, Girard Y, Rooney CS, Fuentes JJ, Totaro JA, Robinson JL, Risley EA, Williams M.. (1983) Synthesis and receptor binding studies relevant to the neuroleptic activities of some 1-methyl-4-piperidylidene-9-substituted-pyrrolo[2,1-b][3]benzazepine derivatives., 26 (7): [PMID:6134835] [10.1021/jm00361a008]

Source(1):