| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4277509
Max Phase: Preclinical
Molecular Formula: C21H30O4
Molecular Weight: 346.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]1(C)CCC[C@]2(C)c3c(O)c(O)cc(C(C)C)c3CC[C@@H]12
Standard InChI: InChI=1S/C21H30O4/c1-12(2)14-11-15(22)18(23)17-13(14)7-8-16-20(17,3)9-6-10-21(16,4)19(24)25-5/h11-12,16,22-23H,6-10H2,1-5H3/t16-,20+,21+/m1/s1
Standard InChI Key: NPNOFWVCLCUXQM-CZAAIQMYSA-N
Associated Targets(Human)
A549 (127892 Activities)
T84 (240 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MCF7 (126967 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
PBMC (10003 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: 346.47 | Molecular Weight (Monoisotopic): 346.2144 | AlogP: 4.40 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.56 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.28 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: 2.11 |
References
| 1. Mahdjour S, Guardia JJ, Rodríguez-Serrano F, Garrido JM, López-Barajas IB, Mut-Salud N, Chahboun R, Alvarez-Manzaneda E.. (2018) Synthesis and antiproliferative activity of podocarpane and totarane derivatives., 158 [PMID:30248657] [10.1016/j.ejmech.2018.09.051] |
Source
Source(1):