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(S)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile

ID: ALA234705

Chembl Id: CHEMBL234705

PubChem CID: 44430849

Max Phase: Preclinical

Molecular Formula: C17H19N3

Molecular Weight: 265.36

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1

Standard InChI: InChI=1S/C17H19N3/c1-20(2)14-6-4-13(5-7-14)16-11-19-17-8-3-12(10-18)9-15(16)17/h3-4,8-9,11,14,19H,5-7H2,1-2H3/t14-/m1/s1

Standard InChI Key: RSNYUBDIPFPZKJ-CQSZACIVSA-N

Parent:

ALA234705
(S)-3-(4-(dimethylamino)cyclohex-1-enyl)-1H-indole-5-carbonitrile

SLC6A4 Tclin Serotonin transporter (12625 Activities)

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

SLC6A4 Tclin Monoamine transporters; serotonin & dopamine (417 Activities)

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

SLC6A4 Tclin Serotonin and norepinephrine transporters (SERT/NET) (90 Activities)

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

SLC6A3 Tclin Dopamine transporter (10535 Activities)

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

SLC6A2 Tclin Norepinephrine transporter (10102 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: 265.36	Molecular Weight (Monoisotopic): 265.1579	AlogP: 3.54	#Rotatable Bonds: 2
Polar Surface Area: 42.82	Molecular Species: BASE	HBA: 2	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 3	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: 10.16	CX LogP: 3.10	CX LogD: 0.41
Aromatic Rings: 2	Heavy Atoms: 20	QED Weighted: 0.90	Np Likeness Score: -0.55

1. Deskus JA, Epperson JR, Sloan CP, Cipollina JA, Dextraze P, Qian-Cutrone J, Gao Q, Ma B, Beno BR, Mattson GK, Molski TF, Krause RG, Taber MT, Lodge NJ, Mattson RJ.. (2007) Conformationally restricted homotryptamines 3. Indole tetrahydropyridines and cyclohexenylamines as selective serotonin reuptake inhibitors., 17 (11): [PMID:17391962] [10.1016/j.bmcl.2007.03.040]

Source(1):