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ID: ALA1803055
Max Phase: Preclinical
Molecular Formula: C55H80N10O5
Molecular Weight: 961.31
Molecule Type: Small molecule
Associated Items:
ID: ALA1803055
Max Phase: Preclinical
Molecular Formula: C55H80N10O5
Molecular Weight: 961.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(CN2CCN(c3ccccc3OC)CC2)ccc1OCCCc1cn(CCCCCCCCn2cc(CCCOc3ccc(CN4CCN(C5CCCCC5)CC4)cc3OC)nn2)nn1
Standard InChI: InChI=1S/C55H80N10O5/c1-66-51-22-12-11-21-50(51)63-35-31-61(32-36-63)42-46-24-26-53(55(40-46)68-3)70-38-16-18-48-44-65(59-57-48)28-14-7-5-4-6-13-27-64-43-47(56-58-64)17-15-37-69-52-25-23-45(39-54(52)67-2)41-60-29-33-62(34-30-60)49-19-9-8-10-20-49/h11-12,21-26,39-40,43-44,49H,4-10,13-20,27-38,41-42H2,1-3H3
Standard InChI Key: PTGSXEXRDSETGR-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 961.31 | Molecular Weight (Monoisotopic): 960.6313 | AlogP: 8.73 | #Rotatable Bonds: 28 |
Polar Surface Area: 120.53 | Molecular Species: BASE | HBA: 15 | HBD: 0 |
#RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 3 |
CX Acidic pKa: | CX Basic pKa: 8.88 | CX LogP: 9.37 | CX LogD: 7.71 |
Aromatic Rings: 5 | Heavy Atoms: 70 | QED Weighted: 0.04 | Np Likeness Score: -0.85 |
1. Kühhorn J, Hübner H, Gmeiner P.. (2011) Bivalent dopamine D2 receptor ligands: synthesis and binding properties., 54 (13): [PMID:21599022] [10.1021/jm2004859] |
Source(1):