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ID: ALA150438
Max Phase: Preclinical
Molecular Formula: C17H20O6
Molecular Weight: 320.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OCc2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C17H20O6/c1-19-14-6-5-12(9-13(14)18)23-10-11-7-15(20-2)17(22-4)16(8-11)21-3/h5-9,18H,10H2,1-4H3
Standard InChI Key: PJCOYSVLNFEHHI-UHFFFAOYSA-N
Associated Targets(Human)
K562 73714 Activities
Tubulin beta-1 chain 182 Activities
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Tubulin 5180 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: 320.34 | Molecular Weight (Monoisotopic): 320.1260 | AlogP: 3.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 66.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.87 | CX Basic pKa: | CX LogP: 2.61 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 0.19 |
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] |
| 3. Uddin R, Naz A, Akhtar N, Zaheer ul Haq. (2013) Development of robust QSAR model using rapid overlay of crystal structures (ROCS) based alignment: a test case of Tubulin inhibitors, 22 (7): [10.1007/s00044-012-0327-0] |
Source
Source(1):