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Compounds
ALA3249320

(-)-1-Cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine

ID: ALA3249320

Chembl Id: CHEMBL3249320

Cas Number: 63463-51-4

PubChem CID: 3085262

Max Phase: Preclinical

Molecular Formula: C25H24F3NS

Molecular Weight: 427.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: FC(F)(F)Sc1ccc2c(c1)C(=C1CCN(CC3CC3)CC1)c1ccccc1C=C2

Standard InChI: InChI=1S/C25H24F3NS/c26-25(27,28)30-21-10-9-19-8-7-18-3-1-2-4-22(18)24(23(19)15-21)20-11-13-29(14-12-20)16-17-5-6-17/h1-4,7-10,15,17H,5-6,11-14,16H2

Standard InChI Key: GCRUXZKMBCLCMN-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA3249320
Piperidine, 1-(cyclopropylmethyl)-4-(3-((trifluoromethyl)thio)-5H-dibenzo(c,d)cyclohepten-5-ylidene)-, (-)-
Alternative Forms:

ALA3249320
1-(Cyclopropylmethyl)-4-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenylidene]piperidine;phosphoric acid

Associated Targets(non-human)

Saimiri (64 Activities)

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

Rattus norvegicus (775804 Activities)

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

Mus musculus (284745 Activities)

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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: 427.54	Molecular Weight (Monoisotopic): 427.1582	AlogP: 7.09	#Rotatable Bonds: 3
Polar Surface Area: 3.24	Molecular Species: BASE	HBA: 2	HBD: ┄
#RO5 Violations: 1	HBA (Lipinski): 1	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): 1
CX Acidic pKa: ┄	CX Basic pKa: 8.71	CX LogP: 7.13	CX LogD: 5.81
Aromatic Rings: 2	Heavy Atoms: 30	QED Weighted: 0.41	Np Likeness Score: -0.42

References

1. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA.. (1977) Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine., 20 (8): [PMID:19627] [10.1021/jm00218a005]
2. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA.. (1977) Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine., 20 (8): [PMID:19627] [10.1021/jm00218a005]
3. Remy DC, Rittle KE, Hunt CA, Anderson PS, Arison BH, Engelhardt EL, Hirschmann R, Clineschmidt BV, Lotti VJ, Bunting PR, Ballentine RJ, Papp NL, Flataker L, Witoslawski JJ, Stone CA.. (1977) Synthesis and stereospecific antipsychotic activity of (-)-1-cyclopropylmethyl-4-(3-trifluoromethylthio-5H-dibenzo[a,d]cyclohepten-5-ylidene)piperidine., 20 (8): [PMID:19627] [10.1021/jm00218a005]

Source

Source(1):

Scientific Literature