| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3350340
Max Phase: Preclinical
Molecular Formula: C12H19BrClNO2
Molecular Weight: 288.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](N)Cc1cc(OC)c(Br)cc1OC.Cl
Standard InChI: InChI=1S/C12H18BrNO2.ClH/c1-4-9(14)5-8-6-12(16-3)10(13)7-11(8)15-2;/h6-7,9H,4-5,14H2,1-3H3;1H/t9-;/m0./s1
Standard InChI Key: BFYFGBMMVCXAIO-FVGYRXGTSA-N
Associated Targets(non-human)
Felis catus 3858 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: 288.19 | Molecular Weight (Monoisotopic): 287.0521 | AlogP: 2.75 | #Rotatable Bonds: 5 |
| Polar Surface Area: 44.48 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.94 | CX LogP: 2.78 | CX LogD: 0.36 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.91 | Np Likeness Score: 0.20 |
References
| 1. Standridge RT, Howell HG, Tilson HA, Chamberlain JH, Holava HM, Gylys JA, Partyka RA, Shulgin AT.. (1980) Phenylalkylamines with potential psychotherapeutic utility. 2. Nuclear substituted 2-amino-1-phenylbutanes., 23 (2): [PMID:7359529] [10.1021/jm00176a010] |
Source
Source(1):