ID: ALA2387705

Max Phase: Preclinical

Molecular Formula: C26H35N5

Molecular Weight: 417.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCN1CCN(c2ccccc2)CC1)C1CCc2ccc3nc[nH]c3c2C1

Standard InChI:  InChI=1S/C26H35N5/c1-2-12-30(16-13-29-14-17-31(18-15-29)22-6-4-3-5-7-22)23-10-8-21-9-11-25-26(24(21)19-23)28-20-27-25/h3-7,9,11,20,23H,2,8,10,12-19H2,1H3,(H,27,28)

Standard InChI Key:  YODDKDGEPXFIPC-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: 417.60

Molecular Weight (Monoisotopic): 417.2892

AlogP: 3.95

#Rotatable Bonds: 7

Polar Surface Area: 38.40

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.64

CX Basic pKa: 9.84

CX LogP: 4.67

CX LogD: 2.23

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.63

Np Likeness Score: -1.21

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