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Compounds
ALA201019

4-amino-5-chloro-2-ethoxy-N-[(1S,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl]benzamide

ID: ALA201019

Chembl Id: CHEMBL201019

PubChem CID: 11493794

Max Phase: Preclinical

Molecular Formula: C17H24ClN3O2

Molecular Weight: 337.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CCN2CCC[C@@H]12

Standard InChI: InChI=1S/C17H24ClN3O2/c1-2-23-16-9-14(19)13(18)8-12(16)17(22)20-10-11-5-7-21-6-3-4-15(11)21/h8-9,11,15H,2-7,10,19H2,1H3,(H,20,22)/t11-,15-/m0/s1

Standard InChI Key: QDTWANUYGDJQMC-NHYWBVRUSA-N

Alternative Forms

Parent:

ALA201019
4-amino-5-chloro-2-ethoxy-N-[(1S,7aS)-hexahydro-1H-pyrrolizin-1-ylmethyl]benzamide

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)

Discover Target: DRD2

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

Associated Targets(non-human)

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

Discover Target: Htr3a

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

Htr4 Serotonin 4 (5-HT4) receptor (653 Activities)

Discover Target: Htr4

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

Htr3b Serotonin 3 receptor (5HT3) (84 Activities)

Discover Target: Htr3b

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: 337.85	Molecular Weight (Monoisotopic): 337.1557	AlogP: 2.54	#Rotatable Bonds: 5
Polar Surface Area: 67.59	Molecular Species: BASE	HBA: 4	HBD: 2
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 9.99	CX LogP: 1.57	CX LogD: -0.97
Aromatic Rings: 1	Heavy Atoms: 23	QED Weighted: 0.81	Np Likeness Score: -0.88

References

1. Becker DP, Flynn DL, Moormann AE, Nosal R, Villamil CI, Loeffler R, Gullikson GW, Moummi C, Yang DC.. (2006) Pyrrolizidine esters and amides as 5-HT4 receptor agonists and antagonists., 49 (3): [PMID:16451077] [10.1021/jm0509501]

Source

Source(1):

Scientific Literature