ID: ALA286825
Chembl Id: CHEMBL286825
PubChem CID: 14846569
Max Phase: Preclinical
Molecular Formula: C18H36BrN5O9
Molecular Weight: 546.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC1OC(OC2C(N)CC(N)C(OC3OC(CBr)C(O)C(N)C3O)C2O)C(N)C(O)C1O
Standard InChI: InChI=1S/C18H36BrN5O9/c19-2-6-10(25)8(23)13(28)18(30-6)33-16-5(22)1-4(21)15(14(16)29)32-17-9(24)12(27)11(26)7(3-20)31-17/h4-18,25-29H,1-3,20-24H2
Standard InChI Key: VEDDVUXLCWEEFQ-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: 546.42 | Molecular Weight (Monoisotopic): 545.1696 | AlogP: -5.92 | #Rotatable Bonds: 6 |
| Polar Surface Area: 268.17 | Molecular Species: BASE | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.54 | CX LogP: -5.63 | CX LogD: -11.85 |
| Aromatic Rings: ┄ | Heavy Atoms: 33 | QED Weighted: 0.14 | Np Likeness Score: 1.17 |
| 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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