ID: ALA2387703

Max Phase: Preclinical

Molecular Formula: C26H38N6

Molecular Weight: 434.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2cc3c(cc2C1)NC(N)N3

Standard InChI:  InChI=1S/C26H38N6/c1-2-10-31(14-11-30-12-15-32(16-13-30)22-6-4-3-5-7-22)23-9-8-20-18-24-25(19-21(20)17-23)29-26(27)28-24/h3-7,18-19,23,26,28-29H,2,8-17,27H2,1H3

Standard InChI Key:  GJWNNHQBSQJALA-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: 434.63

Molecular Weight (Monoisotopic): 434.3158

AlogP: 3.16

#Rotatable Bonds: 7

Polar Surface Area: 59.80

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.11

CX Basic pKa: 9.93

CX LogP: 4.07

CX LogD: 1.57

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -0.90

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