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ID: ALA4281838
Max Phase: Preclinical
Molecular Formula: C20H26O5
Molecular Weight: 346.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1cc2c(cc1O)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2
Standard InChI: InChI=1S/C20H26O5/c1-19-8-5-9-20(2,18(23)25-4)16(19)7-6-12-10-13(17(22)24-3)15(21)11-14(12)19/h10-11,16,21H,5-9H2,1-4H3/t16-,19-,20+/m1/s1
Standard InChI Key: AEQZNADUGRXCAH-AHRSYUTCSA-N
Associated Targets(Human)
A549 (127892 Activities)
T84 (240 Activities)
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MCF7 (126967 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: 346.42 | Molecular Weight (Monoisotopic): 346.1780 | AlogP: 3.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.95 | CX Basic pKa: | CX LogP: 5.00 | CX LogD: 5.00 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: 1.85 |
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):