| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2303730
Max Phase: Preclinical
Molecular Formula: C16H17BrO6
Molecular Weight: 385.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1O[C@@H](Oc2ccc3cc(Br)ccc3c2)[C@@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C16H17BrO6/c17-10-3-1-9-6-11(4-2-8(9)5-10)22-16-15(21)14(20)13(19)12(7-18)23-16/h1-6,12-16,18-21H,7H2/t12-,13-,14-,15-,16+/m0/s1
Standard InChI Key: NLRXQZJJCPRATR-UVPYHEFZSA-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: Yes | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 385.21 | Molecular Weight (Monoisotopic): 384.0209 | AlogP: 0.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 99.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.20 | CX Basic pKa: | CX LogP: 1.16 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 1.23 |
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):