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Compounds
ALA288482

2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phenyl)-propionic acid 2-diethylamino-ethyl ester

ID: ALA288482

Chembl Id: CHEMBL288482

PubChem CID: 14537192

Max Phase: Preclinical

Molecular Formula: C24H32N2O5

Molecular Weight: 428.53

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCN(CC)CCOC(=O)C(C)(c1ccc(O)cc1)c1ccc(OC(=O)N(C)C)cc1

Standard InChI: InChI=1S/C24H32N2O5/c1-6-26(7-2)16-17-30-22(28)24(3,18-8-12-20(27)13-9-18)19-10-14-21(15-11-19)31-23(29)25(4)5/h8-15,27H,6-7,16-17H2,1-5H3

Standard InChI Key: WSSHBIZVZFEFDX-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA288482
2-(4-Dimethylcarbamoyloxy-phenyl)-2-(4-hydroxy-phenyl)-propionic acid 2-diethylamino-ethyl ester

Associated Targets(Human)

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

Discover Target: CHRM2

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

BCHE Tclin Butyrylcholinesterase (7174 Activities)

Discover Target: BCHE

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

Associated Targets(non-human)

Chrm2 Muscarinic acetylcholine receptor M2 (1011 Activities)

Discover Target: Chrm2

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

Muscarinic acetylcholine receptor M1 (37 Activities)

Explore this target

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: 428.53	Molecular Weight (Monoisotopic): 428.2311	AlogP: 3.64	#Rotatable Bonds: 9
Polar Surface Area: 79.31	Molecular Species: BASE	HBA: 6	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.60	CX Basic pKa: 8.85	CX LogP: 3.74	CX LogD: 2.57
Aromatic Rings: 2	Heavy Atoms: 31	QED Weighted: 0.61	Np Likeness Score: -0.44

References

1. Leader H, Smejkal RM, Payne CS, Padilla FN, Doctor BP, Gordon RK, Chiang PK.. (1989) Binary antidotes for organophosphate poisoning: aprophen analogues that are both antimuscarinics and carbamates., 32 (7): [PMID:2738887] [10.1021/jm00127a020]

Source

Source(1):

Scientific Literature