| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA112241
Max Phase: Preclinical
Molecular Formula: C18H21NO6
Molecular Weight: 347.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(Oc2ccc3ccccc3c2)OC(CO)C(O)C1O
Standard InChI: InChI=1S/C18H21NO6/c1-10(21)19-15-17(23)16(22)14(9-20)25-18(15)24-13-7-6-11-4-2-3-5-12(11)8-13/h2-8,14-18,20,22-23H,9H2,1H3,(H,19,21)
Standard InChI Key: QKMSGRRTZKSWCS-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: 347.37 | Molecular Weight (Monoisotopic): 347.1369 | AlogP: 0.16 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.36 | CX Basic pKa: | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.63 | Np Likeness Score: 0.91 |
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):