| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435328
Max Phase: Preclinical
Molecular Formula: C22H38Cl2N4O12
Molecular Weight: 548.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)[C@@H](N)CCCN/C(N)=N/O[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.Cl.Cl
Standard InChI: InChI=1S/C22H36N4O12.2ClH/c1-6-32-20(31)15(23)8-7-9-25-22(24)26-38-21-19(36-14(5)30)18(35-13(4)29)17(34-12(3)28)16(37-21)10-33-11(2)27;;/h15-19,21H,6-10,23H2,1-5H3,(H3,24,25,26);2*1H/t15-,16+,17+,18-,19+,21-;;/m0../s1
Standard InChI Key: MJVJPVRADJNHBK-ZVLMTHNDSA-N
Associated Targets(non-human)
Nitric oxide synthase, inducible 3573 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 548.55 | Molecular Weight (Monoisotopic): 548.2330 | AlogP: -1.42 | #Rotatable Bonds: 13 |
| Polar Surface Area: 226.39 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.51 | CX LogP: -1.26 | CX LogD: -1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.06 | Np Likeness Score: 0.89 |
References
| 1. Litty FA, Gudd J, Girreser U, Clement B, Schade D.. (2016) Design, Synthesis, and Bioactivation of O-Glycosylated Prodrugs of the Natural Nitric Oxide Precursor N(ω)-Hydroxy-l-arginine., 59 (17): [PMID:27548300] [10.1021/acs.jmedchem.6b00810] |
Source
Source(1):