| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA143885
Max Phase: Preclinical
Molecular Formula: C23H44N6O8
Molecular Weight: 532.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC1CC(N)C(OC2OC(CNC(=O)CN)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Standard InChI: InChI=1S/C23H44N6O8/c1-4-28-14-7-13(26)18(36-21-12(25)6-5-11(35-21)9-29-15(30)8-24)16(31)19(14)37-22-17(32)20(27-3)23(2,33)10-34-22/h5,12-14,16-22,27-28,31-33H,4,6-10,24-26H2,1-3H3,(H,29,30)
Standard InChI Key: HYXMACCXXRITNK-UHFFFAOYSA-N
Associated Targets(non-human)
Phosphatidylserine-specific phospholipase A1 10 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 532.64 | Molecular Weight (Monoisotopic): 532.3221 | AlogP: -4.08 | #Rotatable Bonds: 10 |
| Polar Surface Area: 228.83 | Molecular Species: BASE | HBA: 13 | HBD: 9 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 12 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.50 | CX Basic pKa: 9.75 | CX LogP: -4.63 | CX LogD: -11.11 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.13 | Np Likeness Score: 1.48 |
References
| 1. Kotretsou S, Mingeot-Leclercq MP, Constantinou-Kokotou V, Brasseur R, Georgiadis MP, Tulkens PM.. (1995) Synthesis and antimicrobial and toxicological studies of amino acid and peptide derivatives of kanamycin A and netilmicin., 38 (23): [PMID:7473599] [10.1021/jm00023a011] |
Source
Source(1):