| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2303732
Max Phase: Preclinical
Molecular Formula: C24H30BrNO11
Molecular Weight: 588.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1[C@H](Oc2ccc3cc(Br)ccc3c2)O[C@@H](CO)[C@@H](O[C@@H]2O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]2O)[C@@H]1O
Standard InChI: InChI=1S/C24H30BrNO11/c1-10(29)26-17-19(31)22(37-24-21(33)20(32)18(30)15(8-27)35-24)16(9-28)36-23(17)34-14-5-3-11-6-13(25)4-2-12(11)7-14/h2-7,15-24,27-28,30-33H,8-9H2,1H3,(H,26,29)/t15-,16-,17-,18-,19+,20-,21-,22+,23+,24-/m0/s1
Standard InChI Key: BRFDZKHHLNQIBD-MBQUBCGXSA-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 |
|---|
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: 588.40 | Molecular Weight (Monoisotopic): 587.1002 | AlogP: -1.25 | #Rotatable Bonds: 7 |
| Polar Surface Area: 187.40 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.79 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: 1.00 |
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):