ID: ALA285513
Chembl Id: CHEMBL285513
PubChem CID: 14846659
Max Phase: Preclinical
Molecular Formula: C24H41N5O10
Molecular Weight: 559.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NCC1OC(OC2C(N)CC(N)C(OC3OC(COc4ccccc4)C(O)C(N)C3O)C2O)C(N)C(O)C1O
Standard InChI: InChI=1S/C24H41N5O10/c25-7-12-17(31)18(32)15(29)23(36-12)38-21-10(26)6-11(27)22(20(21)34)39-24-19(33)14(28)16(30)13(37-24)8-35-9-4-2-1-3-5-9/h1-5,10-24,30-34H,6-8,25-29H2
Standard InChI Key: TWCFNHMBFCAQQM-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: 559.62 | Molecular Weight (Monoisotopic): 559.2853 | AlogP: -5.24 | #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: -4.83 | CX LogD: -11.05 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | 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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