ID: ALA597585

Max Phase: Preclinical

Molecular Formula: C33H31F3N2O

Molecular Weight: 528.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CC(c1ccccc1)c1ccccc1)N1CCN(C(c2ccccc2)c2ccc(C(F)(F)F)cc2)CC1

Standard InChI:  InChI=1S/C33H31F3N2O/c34-33(35,36)29-18-16-28(17-19-29)32(27-14-8-3-9-15-27)38-22-20-37(21-23-38)31(39)24-30(25-10-4-1-5-11-25)26-12-6-2-7-13-26/h1-19,30,32H,20-24H2

Standard InChI Key:  JCEFNPWMPAOQID-UHFFFAOYSA-N

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

Properties

Molecular Weight: 528.62

Molecular Weight (Monoisotopic): 528.2388

AlogP: 7.16

#Rotatable Bonds: 7

Polar Surface Area: 23.55

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 6.98

CX LogP: 7.35

CX LogD: 7.21

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -0.95

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, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data