| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3827817
Max Phase: Preclinical
Molecular Formula: C12H13NO3
Molecular Weight: 219.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)cc2cc(CO)nc(C)c12
Standard InChI: InChI=1S/C12H13NO3/c1-7-12-8(3-9(6-14)13-7)4-10(15)5-11(12)16-2/h3-5,14-15H,6H2,1-2H3
Standard InChI Key: ZLBUHKYXBFLXED-UHFFFAOYSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
Lu1 576 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 219.24 | Molecular Weight (Monoisotopic): 219.0895 | AlogP: 1.75 | #Rotatable Bonds: 2 |
| Polar Surface Area: 62.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.81 | CX Basic pKa: 7.08 | CX LogP: 0.59 | CX LogD: 0.52 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.81 | Np Likeness Score: 1.06 |
References
| 1. Lien le Q, Linh TM, Giang VH, Mai NC, Nhiem NX, Tai BH, Cuc NT, Anh Hle T, Ban NK, Minh CV, Kiem PV.. (2016) New naphthalene derivatives and isoquinoline alkaloids from Ancistrocladus cochinchinensis with their anti-proliferative activity on human cancer cells., 26 (16): [PMID:27423477] [10.1016/j.bmcl.2016.07.014] |
Source
Source(1):