ID: ALA289459
Chembl Id: CHEMBL289459
PubChem CID: 14846656
Max Phase: Preclinical
Molecular Formula: C21H43N5O10
Molecular Weight: 525.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)OCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C21H43N5O10/c1-6(2)32-5-10-13(27)11(25)16(30)21(34-10)36-19-8(24)3-7(23)18(17(19)31)35-20-12(26)15(29)14(28)9(4-22)33-20/h6-21,27-31H,3-5,22-26H2,1-2H3
Standard InChI Key: RYWMQHHEDWTIQU-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: 525.60 | Molecular Weight (Monoisotopic): 525.3010 | AlogP: -5.89 | #Rotatable Bonds: 8 |
| Polar Surface Area: 277.40 | Molecular Species: BASE | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.39 | CX Basic pKa: 9.54 | CX LogP: -5.75 | CX LogD: -11.97 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: 1.07 |
| 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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