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

ID: ALA1087237

PubChem CID: 12972309

Max Phase: Preclinical

Molecular Formula: C31H35N3O2

Molecular Weight: 481.64

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Nc1ccc(/C=C/C(=O)N2CCN(C(=O)CCCCC(c3ccccc3)c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C31H35N3O2/c32-28-18-15-25(16-19-28)17-20-31(36)34-23-21-33(22-24-34)30(35)14-8-7-13-29(26-9-3-1-4-10-26)27-11-5-2-6-12-27/h1-6,9-12,15-20,29H,7-8,13-14,21-24,32H2/b20-17+

Standard InChI Key:  SGBSGHFCOPKJPE-LVZFUZTISA-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: 481.64Molecular Weight (Monoisotopic): 481.2729AlogP: 5.35#Rotatable Bonds: 9
Polar Surface Area: 66.64Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 4.01CX LogP: 5.06CX LogD: 5.05
Aromatic Rings: 3Heavy Atoms: 36QED Weighted: 0.25Np Likeness Score: -0.27

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