| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA285687
Max Phase: Preclinical
Molecular Formula: C18H36N8O9
Molecular Weight: 508.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C18H36N8O9/c19-2-6-11(28)12(29)9(23)17(32-6)34-15-4(20)1-5(21)16(14(15)31)35-18-13(30)8(22)10(27)7(33-18)3-25-26-24/h4-18,27-31H,1-3,19-23H2
Standard InChI Key: HWKXZVZSOIIGCN-UHFFFAOYSA-N
Associated Targets(non-human)
Lysosomal phospholipase A1 40 Activities
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: 508.53 | Molecular Weight (Monoisotopic): 508.2605 | AlogP: -6.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 316.93 | Molecular Species: ZWITTERION | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: -10.23 | CX Basic pKa: 9.54 | CX LogP: -6.35 | CX LogD: -12.68 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.09 | Np Likeness Score: 1.20 |
References
| 1. Mingeot-Leclercq MP, Van Schepdael A, Brasseur R, Busson R, Vanderhaeghe HJ, Claes PJ, Tulkens PM.. (1991) New derivatives of kanamycin B obtained by modifications and substitutions in position 6''. 2. In vitro and computer-aided toxicological evaluation with respect to interactions with phosphatidylinositol., 34 (4): [PMID:2016725] [10.1021/jm00108a036] |
Source
Source(1):