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ID: ALA2303927
Max Phase: Preclinical
Molecular Formula: C21H24O9
Molecular Weight: 420.41
Molecule Type: Small molecule
Associated Items:
ID: ALA2303927
Max Phase: Preclinical
Molecular Formula: C21H24O9
Molecular Weight: 420.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(OCC(=O)O)cccc1-c1ccccc1O[C@H]1O[C@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C21H24O9/c1-11-12(6-4-8-14(11)28-10-17(23)24)13-5-2-3-7-15(13)29-21-20(27)19(26)18(25)16(9-22)30-21/h2-8,16,18-22,25-27H,9-10H2,1H3,(H,23,24)/t16-,18-,19-,20+,21+/m1/s1
Standard InChI Key: CSVVIDQTVMLIRC-JFHUYLGKSA-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: 420.41 | Molecular Weight (Monoisotopic): 420.1420 | AlogP: 0.30 | #Rotatable Bonds: 7 |
Polar Surface Area: 145.91 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 3.74 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: -2.41 |
Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.43 | Np Likeness Score: 1.02 |
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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