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Compounds
ALA2146499

N-((1S,4r)-4-(2-(((S)-2-amino-4,5,6,7-tetrahydrobenzo[d]thiazol-6-yl)(propyl)amino)ethyl)cyclohexyl)-2-chloropyridine-3-sulfonamide

ID: ALA2146499

Chembl Id: CHEMBL2146499

PubChem CID: 60194424

Max Phase: Preclinical

Molecular Formula: C23H34ClN5O2S2

Molecular Weight: 512.15

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCN(CC[C@H]1CC[C@H](NS(=O)(=O)c2cccnc2Cl)CC1)[C@H]1CCc2nc(N)sc2C1

Standard InChI: InChI=1S/C23H34ClN5O2S2/c1-2-13-29(18-9-10-19-20(15-18)32-23(25)27-19)14-11-16-5-7-17(8-6-16)28-33(30,31)21-4-3-12-26-22(21)24/h3-4,12,16-18,28H,2,5-11,13-15H2,1H3,(H2,25,27)/t16-,17-,18-/m0/s1

Standard InChI Key: OSMDWBWUUPMWBF-BZSNNMDCSA-N

Alternative Forms

Parent:

ALA2146499
N-[4-[2-[[(6S)-2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-propylamino]ethyl]cyclohexyl]-2-chloropyridine-3-sulfonamide

Associated Targets(Human)

DRD3 Tclin Dopamine D3 receptor (14368 Activities)

Discover Target: DRD3

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

Associated Targets(non-human)

Drd3 Dopamine D3 receptor (1050 Activities)

Discover Target: Drd3

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

Drd3 Dopamine receptor D2 and D3 (225 Activities)

Discover Target: Drd3

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: 512.15	Molecular Weight (Monoisotopic): 511.1842	AlogP: 4.27	#Rotatable Bonds: 9
Polar Surface Area: 101.21	Molecular Species: BASE	HBA: 7	HBD: 2
#RO5 Violations: 1	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 8.45	CX Basic pKa: 10.66	CX LogP: 2.95	CX LogD: 1.82
Aromatic Rings: 2	Heavy Atoms: 33	QED Weighted: 0.49	Np Likeness Score: -1.72

References

1. Chen J, Levant B, Wang S.. (2012) High-affinity and selective dopamine D₃ receptor full agonists., 22 (17): [PMID:22871578] [10.1016/j.bmcl.2012.07.003]

Source

Source(1):

Scientific Literature