| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4757532
Max Phase: Preclinical
Molecular Formula: C26H38N2O11
Molecular Weight: 554.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCC/C=C\C[C@@H]1[C@@H](CC[C@@H](O)CCc2ccccc2)[C@H](O)C[C@@H]1O)OC(CO[N+](=O)[O-])CO[N+](=O)[O-]
Standard InChI: InChI=1S/C26H38N2O11/c29-20(13-12-19-8-4-3-5-9-19)14-15-23-22(24(30)16-25(23)31)10-6-1-2-7-11-26(32)39-21(17-37-27(33)34)18-38-28(35)36/h1,3-6,8-9,20-25,29-31H,2,7,10-18H2/b6-1-/t20-,22+,23+,24-,25+/m0/s1
Standard InChI Key: LHXPWOYQRNXOAU-TXINQBHHSA-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: 554.59 | Molecular Weight (Monoisotopic): 554.2476 | AlogP: 2.56 | #Rotatable Bonds: 19 |
| Polar Surface Area: 191.73 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.28 | CX LogD: 3.28 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.07 | Np Likeness Score: 1.07 |
References
| 1. Cheng KJ,Hsieh CM,Nepali K,Liou JP. (2020) Ocular Disease Therapeutics: Design and Delivery of Drugs for Diseases of the Eye., 63 (19.0): [PMID:32482069] [10.1021/acs.jmedchem.9b01033] |
Source
Source(1):