| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA149703
Max Phase: Preclinical
Molecular Formula: C17H23BrN2O2
Molecular Weight: 367.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCCCC(C)N)c2cc(Br)ccc2c1OC
Standard InChI: InChI=1S/C17H23BrN2O2/c1-11(19)5-4-8-20-15-10-16(21-2)17(22-3)13-7-6-12(18)9-14(13)15/h6-7,9-11,20H,4-5,8,19H2,1-3H3
Standard InChI Key: PJHSSJWAKCTGRG-UHFFFAOYSA-N
Associated Targets(non-human)
Monkey 844 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: 367.29 | Molecular Weight (Monoisotopic): 366.0943 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.51 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.43 | CX LogP: 3.09 | CX LogD: 0.35 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.19 |
References
| 1. Archer S, Osei-Gyimah P, Silbering S.. (1980) 4-[(Aminoalkyl)amino]-1,2-dimethoxynaphthalenes as antimalarial agents., 23 (5): [PMID:6770088] [10.1021/jm00179a009] |
Source
Source(1):