1-(4-(3-(4-methoxyphenyl)acryloyl)piperazin-1-yl)-6,6-diphenylhexan-1-one

ID: ALA1087275

PubChem CID: 46880113

Max Phase: Preclinical

Molecular Formula: C32H36N2O3

Molecular Weight: 496.65

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C32H36N2O3/c1-37-29-19-16-26(17-20-29)18-21-32(36)34-24-22-33(23-25-34)31(35)15-9-8-14-30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-13,16-21,30H,8-9,14-15,22-25H2,1H3/b21-18+

Standard InChI Key:  IZKYUKHROWESFM-DYTRJAOYSA-N

Molfile:  

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M  END

Associated Targets(non-human)

Cacna2d1 Voltage-dependent L-type calcium channel subunit beta-1/alpha-1B/alpha-2/delta-1 (26 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: 496.65Molecular Weight (Monoisotopic): 496.2726AlogP: 5.77#Rotatable Bonds: 10
Polar Surface Area: 49.85Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.73CX LogD: 5.73
Aromatic Rings: 3Heavy Atoms: 37QED Weighted: 0.26Np Likeness Score: -0.29

References

1. Zamponi GW, Feng ZP, Zhang L, Pajouhesh H, Ding Y, Belardetti F, Pajouhesh H, Dolphin D, Mitscher LA, Snutch TP..  (2009)  Scaffold-based design and synthesis of potent N-type calcium channel blockers.,  19  (22): [PMID:19815411] [10.1016/j.bmcl.2009.09.008]

Source