| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA111972
Max Phase: Preclinical
Molecular Formula: C18H20BrNO6
Molecular Weight: 426.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC1C(Oc2ccc3cc(Br)ccc3c2)OC(CO)C(O)C1O
Standard InChI: InChI=1S/C18H20BrNO6/c1-9(22)20-15-17(24)16(23)14(8-21)26-18(15)25-13-5-3-10-6-12(19)4-2-11(10)7-13/h2-7,14-18,21,23-24H,8H2,1H3,(H,20,22)
Standard InChI Key: XCLZKJDWMYDYOK-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: 426.26 | Molecular Weight (Monoisotopic): 425.0474 | AlogP: 0.92 | #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: 11.96 | CX Basic pKa: | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.58 | Np Likeness Score: 0.75 |
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):