ID: ALA2387637

Max Phase: Preclinical

Molecular Formula: C32H39F3N4O2S

Molecular Weight: 600.75

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H39F3N4O2S/c1-2-16-38(20-17-37-18-21-39(22-19-37)29-6-4-3-5-7-29)30-13-9-25-8-12-28(23-26(25)24-30)36-42(40,41)31-14-10-27(11-15-31)32(33,34)35/h3-8,10-12,14-15,23,30,36H,2,9,13,16-22,24H2,1H3

Standard InChI Key:  HBJAUIGRDDZSRE-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: 600.75

Molecular Weight (Monoisotopic): 600.2746

AlogP: 5.90

#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: 8.03

CX Basic pKa: 9.69

CX LogP: 5.57

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.31

Np Likeness Score: -1.64

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