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

ID: ALA1088308

PubChem CID: 46880087

Max Phase: Preclinical

Molecular Formula: C32H38F2N2O4

Molecular Weight: 552.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CN2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc(OC)c1OC

Standard InChI:  InChI=1S/C32H38F2N2O4/c1-38-29-20-23(21-30(39-2)32(29)40-3)22-35-16-18-36(19-17-35)31(37)7-5-4-6-28(24-8-12-26(33)13-9-24)25-10-14-27(34)15-11-25/h8-15,20-21,28H,4-7,16-19,22H2,1-3H3

Standard InChI Key:  KMJUKMWZQZRWHI-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA1088308

   6,6-Bis(4-fluorophenyl)-1-[4-[(3,4,5-trimethoxyphenyl)methyl]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: 552.66

Molecular Weight (Monoisotopic): 552.2800

AlogP: 6.03

#Rotatable Bonds: 12

Polar Surface Area: 51.24

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.95

CX LogP: 5.83

CX LogD: 5.82

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.26

Np Likeness Score: -0.64

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