| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544994
Max Phase: Preclinical
Molecular Formula: C28H30ClF2N3O
Molecular Weight: 461.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C(NCCCCN1CC[C@@H]2C(C1)c1cc(F)ccc1N2c1ccc(F)cc1)c1ccccc1
Standard InChI: InChI=1S/C28H29F2N3O.ClH/c29-21-8-11-23(12-9-21)33-26-13-10-22(30)18-24(26)25-19-32(17-14-27(25)33)16-5-4-15-31-28(34)20-6-2-1-3-7-20;/h1-3,6-13,18,25,27H,4-5,14-17,19H2,(H,31,34);1H/t25?,27-;/m1./s1
Standard InChI Key: FZWSQLMPZDGOHW-IMFLJNHTSA-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: 461.56 | Molecular Weight (Monoisotopic): 461.2279 | AlogP: 5.48 | #Rotatable Bonds: 7 |
| Polar Surface Area: 35.58 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.34 | CX LogP: 5.04 | CX LogD: 4.06 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.47 | Np Likeness Score: -1.23 |
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):