| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA556616
Max Phase: Preclinical
Molecular Formula: C26H34ClF2N3O
Molecular Weight: 441.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCCCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1.Cl
Standard InChI: InChI=1S/C26H33F2N3O.ClH/c1-19(32)29-14-5-3-2-4-6-15-30-16-13-26-24(18-30)23-17-21(28)9-12-25(23)31(26)22-10-7-20(27)8-11-22;/h7-12,17,24,26H,2-6,13-16,18H2,1H3,(H,29,32);1H/t24?,26-;/m1./s1
Standard InChI Key: SDKDWNPQJDFRBF-PICYYWTMSA-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: 441.57 | Molecular Weight (Monoisotopic): 441.2592 | AlogP: 5.36 | #Rotatable Bonds: 9 |
| Polar Surface Area: 35.58 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.64 | CX LogP: 4.52 | CX LogD: 3.26 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.53 | Np Likeness Score: -1.06 |
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):