| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206789
Max Phase: Preclinical
Molecular Formula: C40H42N4O15
Molecular Weight: 818.79
Associated Items:
Representations
Canonical SMILES: O=C(N/N=C/c1ccc(Oc2ccc(/C=N/NC(=O)c3ccc(O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)cc3)cc2)cc1)c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C40H42N4O15/c45-19-29-31(47)33(49)35(51)39(58-29)56-27-13-5-23(6-14-27)37(53)43-41-17-21-1-9-25(10-2-21)55-26-11-3-22(4-12-26)18-42-44-38(54)24-7-15-28(16-8-24)57-40-36(52)34(50)32(48)30(20-46)59-40/h1-18,29-36,39-40,45-52H,19-20H2,(H,43,53)(H,44,54)/b41-17+,42-18+/t29-,30-,31+,32+,33+,34+,35-,36-,39-,40-/m1/s1
Standard InChI Key: IVDHJXYKPYVJIX-WJTALUEHSA-N
Associated Targets(non-human)
PA-I galactophilic lectin 65 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 818.79 | Molecular Weight (Monoisotopic): 818.2647 | AlogP: -0.64 | #Rotatable Bonds: 14 |
| Polar Surface Area: 290.91 | Molecular Species: NEUTRAL | HBA: 17 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 19 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 10.31 | CX Basic pKa: 1.55 | CX LogP: 0.31 | CX LogD: 0.31 |
| Aromatic Rings: 4 | Heavy Atoms: 59 | QED Weighted: 0.06 | Np Likeness Score: 0.11 |
References
| 1. Singh K, Kulkarni SS.. (2022) Small Carbohydrate Derivatives as Potent Antibiofilm Agents., 65 (13.0): [PMID:35777073] [10.1021/acs.jmedchem.1c01039] |
Source
Source(1):