ID: ALA284630
Chembl Id: CHEMBL284630
PubChem CID: 44283104
Max Phase: Preclinical
Molecular Formula: C20H40N6O11
Molecular Weight: 540.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CONC(=O)CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C20H40N6O11/c1-33-26-9(27)3-7-12(28)10(24)15(31)20(34-7)37-18-6(23)2-5(22)17(16(18)32)36-19-11(25)14(30)13(29)8(4-21)35-19/h5-8,10-20,28-32H,2-4,21-25H2,1H3,(H,26,27)
Standard InChI Key: GCRUFYYUXZLNLH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 540.57 | Molecular Weight (Monoisotopic): 540.2755 | AlogP: -7.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 306.50 | Molecular Species: BASE | HBA: 16 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 8.32 | CX Basic pKa: 9.38 | CX LogP: -8.09 | CX LogD: -12.67 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: 0.92 |
| 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] |
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