ID: ALA34670
Chembl Id: CHEMBL34670
PubChem CID: 14846624
Max Phase: Preclinical
Molecular Formula: C24H48N6O10
Molecular Weight: 580.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCN(CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O)C(C)=O
Standard InChI: InChI=1S/C24H48N6O10/c1-3-4-5-30(9(2)31)8-13-16(32)14(28)19(35)24(38-13)40-22-11(27)6-10(26)21(20(22)36)39-23-15(29)18(34)17(33)12(7-25)37-23/h10-24,32-36H,3-8,25-29H2,1-2H3
Standard InChI Key: UMWYDQKPQRKGBA-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: 580.68 | Molecular Weight (Monoisotopic): 580.3432 | AlogP: -5.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 288.48 | Molecular Species: BASE | HBA: 15 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.34 | CX LogP: -5.91 | CX LogD: -11.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.12 | Np Likeness Score: 0.71 |
| 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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