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ID: ALA205004
Max Phase: Preclinical
Molecular Formula: C15H16O6
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc2cccc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)c2c1
Standard InChI: InChI=1S/C15H16O6/c16-9-5-4-8-2-1-3-12(10(8)6-9)21-15-14(19)13(18)11(17)7-20-15/h1-6,11,13-19H,7H2/t11-,13+,14-,15+/m1/s1
Standard InChI Key: QHQLPMOQLXPORV-BEAPCOKYSA-N
Associated Targets(Human)
HFL1 (586 Activities)
T-24 (2342 Activities)
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Associated Targets(non-human)
BALB/3T3 (534 Activities)
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SV3T3 (134 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: 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: 9.66 | CX Basic pKa: | CX LogP: 0.72 | CX LogD: 0.72 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: 1.50 |
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] |
Source
Source(1):