1-(4-((2-chlorophenyl)(phenyl)methyl)piperazin-1-yl)-3,3-diphenylpropan-1-one

ID: ALA598592

PubChem CID: 10005964

Max Phase: Preclinical

Molecular Formula: C32H31ClN2O

Molecular Weight: 495.07

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccccc2Cl)CC1

Standard InChI:  InChI=1S/C32H31ClN2O/c33-30-19-11-10-18-28(30)32(27-16-8-3-9-17-27)35-22-20-34(21-23-35)31(36)24-29(25-12-4-1-5-13-25)26-14-6-2-7-15-26/h1-19,29,32H,20-24H2

Standard InChI Key:  JWHAZXDKSGAIEK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 36 40  0  0  0  0  0  0  0  0999 V2000
    7.4306   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -2.1755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -1.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -0.9380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -0.5255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    0.2995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    0.7120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    0.7120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8583    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    3.1870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451    2.7745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451    1.9495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306    1.5370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0017   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2872   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -3.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -3.4130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8596   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1451   -4.6505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4306   -4.2380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7162   -4.6505    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
 17 18  2  0
  7  9  1  0
 18 19  1  0
  2  3  1  0
 19 20  2  0
 20 14  1  0
  6 10  1  0
 15 21  2  0
  3  4  1  0
 21 22  1  0
 10 11  2  0
 22 23  2  0
  4  5  1  0
 23 24  1  0
 10 12  1  0
 24 25  2  0
 25 15  1  0
  5  6  1  0
  9 26  2  0
 12 13  1  0
 26 27  1  0
 27 28  2  0
 13 14  1  0
 28 29  1  0
  3  7  1  0
 29 30  2  0
 30  9  1  0
 13 15  1  0
  8 31  2  0
  1  2  1  0
 31 32  1  0
 14 16  2  0
 32 33  2  0
  7  8  1  0
 33 34  1  0
 16 17  1  0
 34 35  2  0
 35  8  1  0
  1  6  1  0
 35 36  1  0
M  END

Associated Targets(Human)

CACNA2D1 Tclin Voltage-dependent L-type calcium channel alpha1C/alpha2delta/beta1b (64 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA2D1 Tclin N-type calcium channel alpha-1b/alpha2delta-1/beta-1b (50 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CACNA1G Tclin Voltage-gated T-type calcium channel alpha-1G subunit (1361 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 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: 495.07Molecular Weight (Monoisotopic): 494.2125AlogP: 6.80#Rotatable Bonds: 7
Polar Surface Area: 23.55Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 6.37CX LogP: 7.08CX LogD: 7.04
Aromatic Rings: 4Heavy Atoms: 36QED Weighted: 0.28Np Likeness Score: -0.94

References

1. Pajouhesh H, Feng ZP, Ding Y, Zhang L, Pajouhesh H, Morrison JL, Belardetti F, Tringham E, Simonson E, Vanderah TW, Porreca F, Zamponi GW, Mitscher LA, Snutch TP..  (2010)  Structure-activity relationships of diphenylpiperazine N-type calcium channel inhibitors.,  20  (4): [PMID:20117000] [10.1016/j.bmcl.2010.01.008]
2.  (2004)  Calcium channel inhibitors comprising benzhydril spaced from piperazine,