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ID: ALA206324
Max Phase: Preclinical
Molecular Formula: C15H16O6
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc2c1
Standard InChI: InChI=1S/C15H16O6/c16-10-3-1-9-6-11(4-2-8(9)5-10)21-15-14(19)13(18)12(17)7-20-15/h1-6,12-19H,7H2/t12-,13+,14-,15+/m1/s1
Standard InChI Key: UTNJKPGWOQPHGI-BARDWOONSA-N
Associated Targets(Human)
HFL1 (586 Activities)
T-24 (2342 Activities)
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HCC70 (557 Activities)
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Associated Targets(non-human)
BALB/3T3 (534 Activities)
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SV3T3 (134 Activities)
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CHO (4503 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 |
|---|
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: 292.29 | Molecular Weight (Monoisotopic): 292.0947 | AlogP: 0.36 | #Rotatable Bonds: 2 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 1.51 |
References
| 1. Jacobsson M, Ellervik U, Belting M, Mani K.. (2006) Selective antiproliferative activity of hydroxynaphthyl-beta-D-xylosides., 49 (6): [PMID:16539380] [10.1021/jm0512488] |
| 2. Jacobsson M, Mani K, Ellervik U.. (2007) Effects of oxygen-sulfur substitution on glycosaminoglycan-priming naphthoxylosides., 15 (15): [PMID:17512203] [10.1016/j.bmc.2007.05.008] |
| 3. Johnsson R, Mani K, Ellervik U.. (2007) Evaluation of fluorescently labeled xylopyranosides as probes for proteoglycan biosynthesis., 17 (8): [PMID:17291749] [10.1016/j.bmcl.2007.01.063] |
| 4. Jacobsson M, Winander C, Mani K, Ellervik U.. (2008) Xylose as a carrier for boron containing compounds., 18 (7): [PMID:18325767] [10.1016/j.bmcl.2008.02.048] |
| 5. Siegbahn A, Aili U, Ochocinska A, Olofsson M, Rönnols J, Mani K, Widmalm G, Ellervik U.. (2011) Synthesis, conformation and biology of naphthoxylosides., 19 (13): [PMID:21622002] [10.1016/j.bmc.2011.05.007] |
| 6. Holmqvist K, Persson A, Johnsson R, Löfgren J, Mani K, Ellervik U.. (2013) Synthesis and biology of oligoethylene glycol linked naphthoxylosides., 21 (11): [PMID:23602625] [10.1016/j.bmc.2013.02.062] |
Source
Source(1):