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N-(3-chloro-4-(4-ethylpiperazin-1-yl)phenyl)-3-phenylpropanamide

ID: ALA255169

Chembl Id: CHEMBL255169

PubChem CID: 2986945

Max Phase: Preclinical

Molecular Formula: C21H26ClN3O

Molecular Weight: 371.91

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCN1CCN(c2ccc(NC(=O)CCc3ccccc3)cc2Cl)CC1

Standard InChI:  InChI=1S/C21H26ClN3O/c1-2-24-12-14-25(15-13-24)20-10-9-18(16-19(20)22)23-21(26)11-8-17-6-4-3-5-7-17/h3-7,9-10,16H,2,8,11-15H2,1H3,(H,23,26)

Standard InChI Key:  SDHOGIQMQNVNCK-UHFFFAOYSA-N

Associated Targets(non-human)

Chrm1 Muscarinic acetylcholine receptor M1 (3437 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm2 Muscarinic acetylcholine receptor M2 (1011 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm3 Muscarinic acetylcholine receptor M3 (655 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm4 Muscarinic acetylcholine receptor M4 (559 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm5 Muscarinic acetylcholine receptor M5 (132 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Chrm1 Muscarinic receptor M1 and M2 (189 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

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MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

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Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 371.91Molecular Weight (Monoisotopic): 371.1764AlogP: 4.05#Rotatable Bonds: 6
Polar Surface Area: 35.58Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.13CX LogP: 4.41CX LogD: 4.22
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.83Np Likeness Score: -1.77

References

1. Lewis LM, Sheffler D, Williams R, Bridges TM, Kennedy JP, Brogan JT, Mulder MJ, Williams L, Nalywajko NT, Niswender CM, Weaver CD, Conn PJ, Lindsley CW..  (2008)  Synthesis and SAR of selective muscarinic acetylcholine receptor subtype 1 (M1 mAChR) antagonists.,  18  (3): [PMID:18178088] [10.1016/j.bmcl.2007.12.051]

Source