| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98198
Max Phase: Preclinical
Molecular Formula: C16H21NO
Molecular Weight: 243.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H]1CCN2Cc3ccccc3C[C@H]2[C@H]1O
Standard InChI: InChI=1S/C16H21NO/c1-11(2)14-7-8-17-10-13-6-4-3-5-12(13)9-15(17)16(14)18/h3-6,14-16,18H,1,7-10H2,2H3/t14-,15+,16+/m1/s1
Standard InChI Key: LZVHAOCZNSTRFJ-PMPSAXMXSA-N
Associated Targets(Human)
D283 Med 171 Activities
A 172 535 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: 243.35 | Molecular Weight (Monoisotopic): 243.1623 | AlogP: 2.37 | #Rotatable Bonds: 1 |
| Polar Surface Area: 23.47 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.81 | CX LogP: 2.54 | CX LogD: 1.12 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: 1.03 |
References
| 1. Monsees A, Laschat S, Hotfilder M, Wolff J, Bergander K, Terfloth L, Frohlich R. (1997) Synthesis and in vitro cytotoxic activity of novel hexahydro-2H-pyrido[1,2-b]isoquinolines against human brain tumor cell lines, 7 (23): [10.1016/S0960-894X(97)10114-7] |
Source
Source(1):