ID: ALA1803024

Max Phase: Preclinical

Molecular Formula: C56H76N10O6

Molecular Weight: 985.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(c5ccccc5OC)CC4)cc3OC)nn2)nn1

Standard InChI:  InChI=1S/C56H76N10O6/c1-67-51-21-11-9-19-49(51)63-33-29-61(30-34-63)41-45-23-25-53(55(39-45)69-3)71-37-15-17-47-43-65(59-57-47)27-13-7-5-6-8-14-28-66-44-48(58-60-66)18-16-38-72-54-26-24-46(40-56(54)70-4)42-62-31-35-64(36-32-62)50-20-10-12-22-52(50)68-2/h9-12,19-26,39-40,43-44H,5-8,13-18,27-38,41-42H2,1-4H3

Standard InChI Key:  JJIBAQPGIKFZRA-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: 985.29

Molecular Weight (Monoisotopic): 984.5949

AlogP: 8.61

#Rotatable Bonds: 29

Polar Surface Area: 129.76

Molecular Species: NEUTRAL

HBA: 16

HBD: 0

#RO5 Violations: 3

HBA (Lipinski): 16

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 3

CX Acidic pKa:

CX Basic pKa: 7.36

CX LogP: 9.30

CX LogD: 8.98

Aromatic Rings: 6

Heavy Atoms: 72

QED Weighted: 0.04

Np Likeness Score: -0.74

References

1. Kühhorn J, Hübner H, Gmeiner P..  (2011)  Bivalent dopamine D2 receptor ligands: synthesis and binding properties.,  54  (13): [PMID:21599022] [10.1021/jm2004859]

2. Kühhorn J, Götz A, Hübner H, Thompson D, Whistler J, Gmeiner P..  (2011)  Development of a bivalent dopamine D₂ receptor agonist.,  54  (22): [PMID:21999579] [10.1021/jm2009919]

Source

Source(1):

• Scientific Literature