2-{3-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-propylamino}-4,N,N-trimethyl-benzamide

ID: ALA89030

Chembl Id: CHEMBL89030

PubChem CID: 44323795

Max Phase: Preclinical

Molecular Formula: C24H34N4O2

Molecular Weight: 410.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1CCN(CCCNc2cc(C)ccc2C(=O)N(C)C)CC1

Standard InChI:  InChI=1S/C24H34N4O2/c1-19-10-11-20(24(29)26(2)3)21(18-19)25-12-7-13-27-14-16-28(17-15-27)22-8-5-6-9-23(22)30-4/h5-6,8-11,18,25H,7,12-17H2,1-4H3

Standard InChI Key:  RCDCEIAISULOCZ-UHFFFAOYSA-N

Associated Targets(Human)

DRD2 Tclin Dopamine D2 receptor (23596 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ADRA1A Tclin Adrenergic receptor alpha-1 (948 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

ADRA1A Alpha-1a adrenergic receptor (209 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra1d Alpha-1d adrenergic receptor (1475 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Adra2b Alpha-2b adrenergic receptor (94 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Htr1a Serotonin 1a (5-HT1a) receptor (193 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

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 410.56Molecular Weight (Monoisotopic): 410.2682AlogP: 3.33#Rotatable Bonds: 8
Polar Surface Area: 48.05Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 7.76CX LogP: 3.57CX LogD: 3.05
Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.68Np Likeness Score: -1.73

References

1. Elworthy TR, Ford AP, Bantle GW, Morgans DJ, Ozer RS, Palmer WS, Repke DB, Romero M, Sandoval L, Sjogren EB, Talamás FX, Vazquez A, Wu H, Arredondo NF, Blue DR, DeSousa A, Gross LM, Kava MS, Lesnick JD, Vimont RL, Williams TJ, Zhu QM, Pfister JR, Clarke DE..  (1997)  N-arylpiperazinyl-N'-propylamino derivatives of heteroaryl amides as functional uroselective alpha 1-adrenoceptor antagonists.,  40  (17): [PMID:9276013] [10.1021/jm970166j]

Source