ID: ALA35319
Chembl Id: CHEMBL35319
PubChem CID: 14846641
Max Phase: Preclinical
Molecular Formula: C22H45N5O9S
Molecular Weight: 555.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCSCC1OC(OC2C(N)CC(N)C(OC3OC(CN)C(O)C(O)C3N)C2O)C(O)C(N)C1O
Standard InChI: InChI=1S/C22H45N5O9S/c1-2-3-4-37-7-11-14(28)12(26)17(31)22(34-11)36-20-9(25)5-8(24)19(18(20)32)35-21-13(27)16(30)15(29)10(6-23)33-21/h8-22,28-32H,2-7,23-27H2,1H3
Standard InChI Key: WJEQEZOWCRCKFI-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: 555.70 | Molecular Weight (Monoisotopic): 555.2938 | AlogP: -4.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 268.17 | Molecular Species: BASE | HBA: 15 | 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: -4.47 | CX LogD: -10.69 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.11 | Np Likeness Score: 0.91 |
| 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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