| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5076676
Max Phase: Preclinical
Molecular Formula: C20H21N3O5
Molecular Weight: 383.40
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(N)c(Oc3ccccc3OC)c(OCCO)n2)cc1
Standard InChI: InChI=1S/C20H21N3O5/c1-25-14-9-7-13(8-10-14)19-22-18(21)17(20(23-19)27-12-11-24)28-16-6-4-3-5-15(16)26-2/h3-10,24H,11-12H2,1-2H3,(H2,21,22,23)
Standard InChI Key: NJCYKHNRUDOFAO-UHFFFAOYSA-N
Associated Targets(non-human)
B16 5829 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: 383.40 | Molecular Weight (Monoisotopic): 383.1481 | AlogP: 2.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 108.95 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.88 | CX LogP: 3.05 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.48 |
References
| 1. Liu KL, Li XY, Wang DP, Xue WH, Qian XH, Li YH, Lin QQ, Li S, Meng FH.. (2021) Novel Allosteric Inhibitors of Deoxyhypusine Synthase against Malignant Melanoma: Design, Synthesis, and Biological Evaluation., 64 (18.0): [PMID:34473510] [10.1021/acs.jmedchem.1c00582] |
Source
Source(1):