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ID: ALA150463
Max Phase: Preclinical
Molecular Formula: C16H19NO5
Molecular Weight: 305.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C16H19NO5/c1-19-13-6-5-10(7-12(13)18)17-11-8-14(20-2)16(22-4)15(9-11)21-3/h5-9,17-18H,1-4H3
Standard InChI Key: MJYKDEBIQGCYQN-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
Tubulin beta-1 chain 182 Activities
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Associated Targets(non-human)
Tubulin 1327 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: 305.33 | Molecular Weight (Monoisotopic): 305.1263 | AlogP: 3.17 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.09 | CX Basic pKa: 1.74 | CX LogP: 2.48 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.85 | Np Likeness Score: -0.15 |
References
| 1. Lawrence NJ, Rennison D, Woo M, McGown AT, Hadfield JA.. (2001) Antimitotic and cell growth inhibitory properties of combretastatin A-4-like ethers., 11 (1): [PMID:11140732] [10.1016/s0960-894x(00)00596-5] |
| 2. Ducki S, Mackenzie G, Lawrence NJ, Snyder JP.. (2005) Quantitative structure-activity relationship (5D-QSAR) study of combretastatin-like analogues as inhibitors of tubulin assembly., 48 (2): [PMID:15658859] [10.1021/jm049444m] |
Source
Source(1):