| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA356044
Max Phase: Preclinical
Molecular Formula: C25H46N6O10
Molecular Weight: 590.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC1CC(N)C(OC2OC(CNC(=O)C(N)CC(=O)O)=CCC2N)C(O)C1OC1OCC(C)(O)C(NC)C1O
Standard InChI: InChI=1S/C25H46N6O10/c1-4-30-15-7-13(27)19(17(34)20(15)41-24-18(35)21(29-3)25(2,37)10-38-24)40-23-12(26)6-5-11(39-23)9-31-22(36)14(28)8-16(32)33/h5,12-15,17-21,23-24,29-30,34-35,37H,4,6-10,26-28H2,1-3H3,(H,31,36)(H,32,33)
Standard InChI Key: MVJORELQMCJZSF-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: 590.67 | Molecular Weight (Monoisotopic): 590.3275 | AlogP: -4.24 | #Rotatable Bonds: 12 |
| Polar Surface Area: 266.13 | Molecular Species: ZWITTERION | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 9.75 | CX LogP: -7.50 | CX LogD: -11.58 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.10 | Np Likeness Score: 1.54 |
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):