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ID: ALA356370
Max Phase: Preclinical
Molecular Formula: C16H18O6
Molecular Weight: 306.31
Molecule Type: Small molecule
Associated Items:
ID: ALA356370
Max Phase: Preclinical
Molecular Formula: C16H18O6
Molecular Weight: 306.31
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(Oc2cc(OC)c(OC)c(OC)c2)cc1O
Standard InChI: InChI=1S/C16H18O6/c1-18-13-6-5-10(7-12(13)17)22-11-8-14(19-2)16(21-4)15(9-11)20-3/h5-9,17H,1-4H3
Standard InChI Key: OJRSPUQFMNDPAN-UHFFFAOYSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 306.31 | Molecular Weight (Monoisotopic): 306.1103 | AlogP: 3.22 | #Rotatable Bonds: 6 |
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: 9.49 | CX Basic pKa: | CX LogP: 2.54 | CX LogD: 2.54 |
Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.88 | Np Likeness Score: 0.32 |
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] |
4. Bedos-Belval F, Rouch A, Vanucci-Bacque C, Baltas M. (2012) Diaryl ether derivatives as anticancer agents a review, 3 (11): [10.1039/C2MD20199B] |
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