1-(4-cinnamylpiperazin-1-yl)-6,6-bis(4-fluorophenyl)hexan-1-one

ID: ALA1087660

PubChem CID: 46880111

Max Phase: Preclinical

Molecular Formula: C31H34F2N2O

Molecular Weight: 488.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCC(c1ccc(F)cc1)c1ccc(F)cc1)N1CCN(C/C=C/c2ccccc2)CC1

Standard InChI:  InChI=1S/C31H34F2N2O/c32-28-16-12-26(13-17-28)30(27-14-18-29(33)19-15-27)10-4-5-11-31(36)35-23-21-34(22-24-35)20-6-9-25-7-2-1-3-8-25/h1-3,6-9,12-19,30H,4-5,10-11,20-24H2/b9-6+

Standard InChI Key:  HQRVILVXQIGODC-RMKNXTFCSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1087660

   6,6-bis(4-fluorophenyl)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]hexan-1-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 488.62

Molecular Weight (Monoisotopic): 488.2639

AlogP: 6.51

#Rotatable Bonds: 10

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.57

CX LogP: 6.92

CX LogD: 6.86

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -0.70

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

Source(1):

• Scientific Literature