2-(4-Hydroxy-phenyl)-2-phenyl-propionic acid 2-diethylamino-ethyl ester

Names and Identifiers

Canonical SMILES: CCN(CC)CCOC(=O)C(C)(c1ccccc1)c1ccc(O)cc1

Standard InChI: InChI=1S/C21H27NO3/c1-4-22(5-2)15-16-25-20(24)21(3,17-9-7-6-8-10-17)18-11-13-19(23)14-12-18/h6-14,23H,4-5,15-16H2,1-3H3

Standard InChI Key: WFXACEPWPCLBGC-UHFFFAOYSA-N

Parent:

ALA37372
2-(4-Hydroxy-phenyl)-2-phenyl-propionic acid 2-diethylamino-ethyl ester

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

CHRM1 Tclin Muscarinic acetylcholine receptors; M1 & M2 (498 Activities)

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

CHRM3 Tclin Muscarinic acetylcholine receptor M1 and M3 (256 Activities)

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

CHRM4 Tclin Muscarinic acetylcholine receptor M4 (6041 Activities)

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

CHRM3 Tclin Muscarinic acetylcholine receptor M3 (7750 Activities)

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

CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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

Chrm2 Muscarinic acetylcholine receptor M2 (1011 Activities)

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

Muscarinic acetylcholine receptor M1 (37 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: 341.45	Molecular Weight (Monoisotopic): 341.1991	AlogP: 3.58	#Rotatable Bonds: 8
Polar Surface Area: 49.77	Molecular Species: BASE	HBA: 4	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 9.60	CX Basic pKa: 8.85	CX LogP: 4.02	CX LogD: 2.85
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.75	Np Likeness Score: -0.40

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]
2. Bhattacharjee AK, Pomponio JW, Evans SA, Pervitsky D, Gordon RK.. (2013) Discovery of subtype selective muscarinic receptor antagonists as alternatives to atropine using in silico pharmacophore modeling and virtual screening methods., 21 (9): [PMID:23523385] [10.1016/j.bmc.2013.01.072]

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