| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA320104
Max Phase: Preclinical
Molecular Formula: C19H23NO7
Molecular Weight: 377.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2cc(OC3OC(CO)C(O)C(O)C3NC(C)=O)ccc2c1
Standard InChI: InChI=1S/C19H23NO7/c1-10(22)20-16-18(24)17(23)15(9-21)27-19(16)26-14-6-4-11-7-13(25-2)5-3-12(11)8-14/h3-8,15-19,21,23-24H,9H2,1-2H3,(H,20,22)
Standard InChI Key: GFSIFEXCCUQDFW-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-1,4-galactosyltransferase 1 61 Activities
N-acetyllactosaminide alpha-1,3-galactosyltransferase 11 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 377.39 | Molecular Weight (Monoisotopic): 377.1475 | AlogP: 0.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 117.48 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.17 | CX Basic pKa: | CX LogP: -0.05 | CX LogD: -0.05 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 0.90 |
References
| 1. Chung SJ, Takayama S, Wong CH.. (1998) Acceptor substrate-based selective inhibition of galactosyltransferases., 8 (23): [PMID:9873734] [10.1016/s0960-894x(98)00618-0] |
Source
Source(1):