ID: ALA244562

Max Phase: Preclinical

Molecular Formula: C26H26Cl2N4O2

Molecular Weight: 497.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC/C=C/CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(-c2cccc(=O)[nH]2)cc1

Standard InChI:  InChI=1S/C26H26Cl2N4O2/c27-21-5-3-7-23(25(21)28)32-17-15-31(16-18-32)14-2-1-13-29-26(34)20-11-9-19(10-12-20)22-6-4-8-24(33)30-22/h1-12H,13-18H2,(H,29,34)(H,30,33)/b2-1+

Standard InChI Key:  GTRAXVNCZVAHOO-OWOJBTEDSA-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: 497.43

Molecular Weight (Monoisotopic): 496.1433

AlogP: 4.46

#Rotatable Bonds: 7

Polar Surface Area: 68.44

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.90

CX Basic pKa: 6.40

CX LogP: 3.88

CX LogD: 3.84

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.10

References

1. Grundt P, Prevatt KM, Cao J, Taylor M, Floresca CZ, Choi JK, Jenkins BG, Luedtke RR, Newman AH..  (2007)  Heterocyclic analogues of N-(4-(4-(2,3-dichlorophenyl)piperazin-1-yl)butyl)arylcarboxamides with functionalized linking chains as novel dopamine D3 receptor ligands: potential substance abuse therapeutic agents.,  50  (17): [PMID:17672446] [10.1021/jm0704200]

2.  (2014)  4-phenylpiperazine derivatives with functionalized linkers as dopamine D3 receptor selective ligands and methods of use, 

Source

Source(2):

• Scientific Literature
• BindingDB Database