ID: ALA2387702

Max Phase: Preclinical

Molecular Formula: C27H36N4

Molecular Weight: 416.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3cc[nH]c3cc2C1

Standard InChI:  InChI=1S/C27H36N4/c1-2-12-30(16-13-29-14-17-31(18-15-29)25-6-4-3-5-7-25)26-9-8-22-19-23-10-11-28-27(23)21-24(22)20-26/h3-7,10-11,19,21,26,28H,2,8-9,12-18,20H2,1H3

Standard InChI Key:  OSLJBLWZZFAUQZ-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: 416.61

Molecular Weight (Monoisotopic): 416.2940

AlogP: 4.56

#Rotatable Bonds: 7

Polar Surface Area: 25.51

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.69

CX LogP: 5.48

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.61

Np Likeness Score: -1.09

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