| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA357385
Max Phase: Preclinical
Molecular Formula: C21H41N5O12
Molecular Weight: 555.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(N)C(=O)NCC1OC(OC2C(N)CC(N)C(OC3OC(CO)C(O)C(N)C3O)C2O)C(O)C(O)C1O
Standard InChI: InChI=1S/C21H41N5O12/c1-5(22)19(34)26-3-8-12(29)14(31)15(32)21(35-8)38-18-7(24)2-6(23)17(16(18)33)37-20-13(30)10(25)11(28)9(4-27)36-20/h5-18,20-21,27-33H,2-4,22-25H2,1H3,(H,26,34)
Standard InChI Key: KFEUAJAKXKEXOK-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: 555.58 | Molecular Weight (Monoisotopic): 555.2752 | AlogP: -7.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 311.71 | Molecular Species: BASE | HBA: 16 | HBD: 12 |
| #RO5 Violations: 3 | HBA (Lipinski): 17 | HBD (Lipinski): 16 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.05 | CX Basic pKa: 9.34 | CX LogP: -7.60 | CX LogD: -12.36 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: 1.11 |
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):