| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA540282
Max Phase: Preclinical
Molecular Formula: C26H31ClF2N4O2
Molecular Weight: 468.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.O=C1CNC(=O)N1CCCCCCN1CC[C@@H]2c3cc(F)ccc3N(c3ccc(F)cc3)[C@H]2C1
Standard InChI: InChI=1S/C26H30F2N4O2.ClH/c27-18-5-8-20(9-6-18)32-23-10-7-19(28)15-22(23)21-11-14-30(17-24(21)32)12-3-1-2-4-13-31-25(33)16-29-26(31)34;/h5-10,15,21,24H,1-4,11-14,16-17H2,(H,29,34);1H/t21-,24+;/m1./s1
Standard InChI Key: LHJGMBPSLULHJD-WKDBURHASA-N
Associated Targets(non-human)
Dopamine receptor 1304 Activities
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 468.55 | Molecular Weight (Monoisotopic): 468.2337 | AlogP: 4.39 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.89 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.32 | CX Basic pKa: 9.42 | CX LogP: 4.00 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.46 | Np Likeness Score: -1.04 |
References
| 1. Sarges R, Howard HR, Donahue KM, Welch WM, Dominy BW, Weissman A, Koe BK, Bordner J.. (1986) Neuroleptic activity of chiral trans-hexahydro-gamma-carbolines., 29 (1): [PMID:3941416] [10.1021/jm00151a002] |
Source
Source(1):