ID: ALA2334283

Max Phase: Preclinical

Molecular Formula: C20H23Cl2FN2O2

Molecular Weight: 413.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H](COc1ccc(Cl)cc1)CN1CCN(Cc2c(F)cccc2Cl)CC1

Standard InChI:  InChI=1S/C20H23Cl2FN2O2/c21-15-4-6-17(7-5-15)27-14-16(26)12-24-8-10-25(11-9-24)13-18-19(22)2-1-3-20(18)23/h1-7,16,26H,8-14H2/t16-/m1/s1

Standard InChI Key:  VUWRTTSLNQNZQS-MRXNPFEDSA-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: 413.32

Molecular Weight (Monoisotopic): 412.1121

AlogP: 3.69

#Rotatable Bonds: 7

Polar Surface Area: 35.94

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.04

CX LogP: 4.13

CX LogD: 3.97

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.75

Np Likeness Score: -1.69

References

1. Park JE, Ji WK, Jang JW, Pae AN, Choi K, Choi KH, Kang J, Roh EJ..  (2013)  Synthesis and biological evaluation of 1-(2-hydroxy-3-phenyloxypropyl)piperazine derivatives as T-type calcium channel blockers.,  23  (6): [PMID:23395659] [10.1016/j.bmcl.2012.12.072]

Source

Source(1):

• Scientific Literature