ID: ALA416222
Chembl Id: CHEMBL416222
PubChem CID: 14846606
Max Phase: Preclinical
Molecular Formula: C22H44N6O10
Molecular Weight: 552.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C22H44N6O10/c1-6(2)20(34)28-5-10-13(29)11(26)16(32)22(36-10)38-19-8(25)3-7(24)18(17(19)33)37-21-12(27)15(31)14(30)9(4-23)35-21/h6-19,21-22,29-33H,3-5,23-27H2,1-2H3,(H,28,34)
Standard InChI Key: QPSODDPYSWGPII-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: 552.63 | Molecular Weight (Monoisotopic): 552.3119 | AlogP: -6.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 297.27 | Molecular Species: BASE | HBA: 15 | HBD: 11 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.34 | CX LogP: -6.21 | CX LogD: -12.15 |
| Aromatic Rings: ┄ | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 0.84 |
| 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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