| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA505615
Max Phase: Preclinical
Molecular Formula: C18H25BrN2O3
Molecular Weight: 397.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)cc(C(=O)NC[C@@H]2CCCN2CC2CC2)c1O[11CH3]
Standard InChI: InChI=1S/C18H25BrN2O3/c1-23-16-9-13(19)8-15(17(16)24-2)18(22)20-10-14-4-3-7-21(14)11-12-5-6-12/h8-9,12,14H,3-7,10-11H2,1-2H3,(H,20,22)/t14-/m0/s1/i2-1
Standard InChI Key: RQQHKEIJFYJFJI-SVGATJFRSA-N
Associated Targets(non-human)
Brain 73 Activities
Plasma 328 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 397.31 | Molecular Weight (Monoisotopic): 396.1049 | AlogP: 3.07 | #Rotatable Bonds: 7 |
| Polar Surface Area: 50.80 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.47 | CX Basic pKa: 8.93 | CX LogP: 2.77 | CX LogD: 1.23 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.99 |
References
| 1. Airaksinen AJ, Nag S, Finnema SJ, Mukherjee J, Chattopadhyay S, Gulyás B, Farde L, Halldin C.. (2008) [11C]cyclopropyl-FLB 457: a PET radioligand for low densities of dopamine D2 receptors., 16 (13): [PMID:18534857] [10.1016/j.bmc.2008.05.039] |
Source
Source(1):