ID: ALA2387634

Max Phase: Preclinical

Molecular Formula: C32H42N4O2S

Molecular Weight: 546.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2C1

Standard InChI:  InChI=1S/C32H42N4O2S/c1-3-17-35(21-18-34-19-22-36(23-20-34)30-7-5-4-6-8-30)31-14-12-27-11-13-29(24-28(27)25-31)33-39(37,38)32-15-9-26(2)10-16-32/h4-11,13,15-16,24,31,33H,3,12,14,17-23,25H2,1-2H3

Standard InChI Key:  YXMJJRWBZVDXTQ-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: 546.78

Molecular Weight (Monoisotopic): 546.3028

AlogP: 5.19

#Rotatable Bonds: 10

Polar Surface Area: 55.89

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.21

CX Basic pKa: 9.70

CX LogP: 5.23

CX LogD: 4.38

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.38

Np Likeness Score: -1.61

References

1. Gopishetty B, Zhang S, Kharkar PS, Antonio T, Reith M, Dutta AK..  (2013)  Modification of agonist binding moiety in hybrid derivative 5/7-{[2-(4-aryl-piperazin-1-yl)-ethyl]-propyl-amino}-5,6,7,8-tetrahydro-naphthalen-1-ol/-2-amino versions: impact on functional activity and selectivity for dopamine D2/D3 receptors.,  21  (11): [PMID:23623679] [10.1016/j.bmc.2013.03.059]

Source

Source(1):

• Scientific Literature