ID: ALA2303944
Chembl Id: CHEMBL2303944
PubChem CID: 71719068
Max Phase: Preclinical
Molecular Formula: C18H20O6
Molecular Weight: 332.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1O[C@H](Oc2ccccc2-c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H20O6/c19-10-14-15(20)16(21)17(22)18(24-14)23-13-9-5-4-8-12(13)11-6-2-1-3-7-11/h1-9,14-22H,10H2/t14-,15-,16-,17+,18+/m1/s1
Standard InChI Key: CDHOJFZUDDYXIG-DZVNLGKHSA-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: 332.35 | Molecular Weight (Monoisotopic): 332.1260 | AlogP: 0.53 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: 1.05 | CX LogD: 1.05 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.65 | Np Likeness Score: 1.34 |
| 1. Kogan TP, Dupré B, Keller KM, Scott IL, Bui H, Market RV, Beck PJ, Voytus JA, Revelle BM, Scott D.. (1995) Rational design and synthesis of small molecule, non-oligosaccharide selectin inhibitors: (alpha-D-mannopyranosyloxy)biphenyl-substituted carboxylic acids., 38 (26): [PMID:8544173] [10.1021/jm00026a004] |
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