| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544287
Max Phase: Preclinical
Molecular Formula: C24H30ClF2N3O
Molecular Weight: 413.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
Standard InChI: InChI=1S/C24H29F2N3O.ClH/c1-17(30)27-12-3-2-4-13-28-14-11-24-22(16-28)21-15-19(26)7-10-23(21)29(24)20-8-5-18(25)6-9-20;/h5-10,15,22,24H,2-4,11-14,16H2,1H3,(H,27,30);1H/t22?,24-;/m1./s1
Standard InChI Key: WEMAAOZFWIBKCH-UQZMLHJPSA-N
Associated Targets(non-human)
Dopamine receptor 1304 Activities
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 |
|---|
Properties
| Molecular Weight: 413.51 | Molecular Weight (Monoisotopic): 413.2279 | AlogP: 4.58 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 3.63 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.13 |
References
| 1. Welch WM, Harbert CA, Sarges R, Weissman A, Koe BK.. (1986) Neuroleptics from the 4a,9b-trans-2,3,4,4a,5,9b-hexahydro-1H-pyrido[4,3-b]indole series. 3. Carboxamidoalkyl derivatives., 29 (10): [PMID:2876105] [10.1021/jm00160a053] |
Source
Source(1):