ID: ALA4457228
Chembl Id: CHEMBL4457228
PubChem CID: 155526252
Max Phase: Preclinical
Molecular Formula: C14H30Cl2N4O8
Molecular Weight: 380.40
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)[C@@H](N)CCCN/C(N)=N/O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.Cl.Cl
Standard InChI: InChI=1S/C14H28N4O8.2ClH/c1-2-24-12(23)7(15)4-3-5-17-14(16)18-26-13-11(22)10(21)9(20)8(6-19)25-13;;/h7-11,13,19-22H,2-6,15H2,1H3,(H3,16,17,18);2*1H/t7-,8+,9-,10-,11+,13-;;/m0../s1
Standard InChI Key: LANLEJFVYRMMSB-KHSWCRAESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Unknown | 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: 380.40 | Molecular Weight (Monoisotopic): 380.1907 | AlogP: -3.71 | #Rotatable Bonds: 9 |
| Polar Surface Area: 202.11 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.15 | CX Basic pKa: 7.10 | CX LogP: -3.03 | CX LogD: -3.31 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.07 | Np Likeness Score: 1.10 |
| 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(1):
