ID: ALA2387710

Max Phase: Preclinical

Molecular Formula: C25H36N4

Molecular Weight: 392.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2)CC1)[C@H]1CCc2ccc(N)cc2C1

Standard InChI:  InChI=1S/C25H36N4/c1-2-12-28(25-11-9-21-8-10-23(26)19-22(21)20-25)16-13-27-14-17-29(18-15-27)24-6-4-3-5-7-24/h3-8,10,19,25H,2,9,11-18,20,26H2,1H3/t25-/m0/s1

Standard InChI Key:  FJXRWQLSUYHSFX-VWLOTQADSA-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: 392.59

Molecular Weight (Monoisotopic): 392.2940

AlogP: 3.66

#Rotatable Bonds: 7

Polar Surface Area: 35.74

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.87

CX LogP: 4.55

CX LogD: 2.12

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.23

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