ID: ALA2387707

Max Phase: Preclinical

Molecular Formula: C27H37N5OS

Molecular Weight: 479.69

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2OC)CC1)C1CCc2cc3[nH]c(=S)[nH]c3cc2C1

Standard InChI:  InChI=1S/C27H37N5OS/c1-3-10-31(22-9-8-20-18-23-24(19-21(20)17-22)29-27(34)28-23)14-11-30-12-15-32(16-13-30)25-6-4-5-7-26(25)33-2/h4-7,18-19,22H,3,8-17H2,1-2H3,(H2,28,29,34)

Standard InChI Key:  LDKNODGFUIWIJS-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: 479.69

Molecular Weight (Monoisotopic): 479.2719

AlogP: 4.63

#Rotatable Bonds: 8

Polar Surface Area: 50.53

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.12

CX Basic pKa: 9.28

CX LogP: 4.63

CX LogD: 3.03

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.46

Np Likeness Score: -1.27

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