6,6-bis(4-fluorophenyl)-1-(4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl)hexan-1-one

ID: ALA1088174

PubChem CID: 46880086

Max Phase: Preclinical

Molecular Formula: C32H36F2N2O5

Molecular Weight: 566.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H36F2N2O5/c1-39-28-20-24(21-29(40-2)31(28)41-3)32(38)36-18-16-35(17-19-36)30(37)7-5-4-6-27(22-8-12-25(33)13-9-22)23-10-14-26(34)15-11-23/h8-15,20-21,27H,4-7,16-19H2,1-3H3

Standard InChI Key:  LNUFLBXUQBLZHK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1088174

   6,6-Bis(4-fluorophenyl)-1-[4-(3,4,5-trimethoxybenzoyl)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: 566.65

Molecular Weight (Monoisotopic): 566.2592

AlogP: 5.67

#Rotatable Bonds: 11

Polar Surface Area: 68.31

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.19

CX LogD: 5.19

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.28

Np Likeness Score: -0.60

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