ID: ALA290355
Chembl Id: CHEMBL290355
PubChem CID: 14846647
Max Phase: Preclinical
Molecular Formula: C19H39N5O11S
Molecular Weight: 545.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CS(=O)(=O)CC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C19H39N5O11S/c1-36(30,31)4-8-11(25)9(23)14(28)19(33-8)35-17-6(22)2-5(21)16(15(17)29)34-18-10(24)13(27)12(26)7(3-20)32-18/h5-19,25-29H,2-4,20-24H2,1H3
Standard InChI Key: YWVZVQJAEDCMKO-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: 545.61 | Molecular Weight (Monoisotopic): 545.2367 | AlogP: -7.27 | #Rotatable Bonds: 7 |
| Polar Surface Area: 302.31 | Molecular Species: BASE | HBA: 16 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 15 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 9.43 | CX LogP: -7.80 | CX LogD: -13.37 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.14 | Np Likeness Score: 0.97 |
| 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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