| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3125962
Max Phase: Preclinical
Molecular Formula: C18H16N2O4
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)c1
Standard InChI: InChI=1S/C18H16N2O4/c1-22-12-5-10(6-13(8-12)23-2)17-14-4-3-11(21)7-16(14)24-18(20)15(17)9-19/h3-8,17,21H,20H2,1-2H3
Standard InChI Key: DMYNGWGPSYNQSF-UHFFFAOYSA-N
Associated Targets(Human)
Cystinyl aminopeptidase 313 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: 324.34 | Molecular Weight (Monoisotopic): 324.1110 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 97.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.48 | CX Basic pKa: 1.70 | CX LogP: 2.41 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.90 | Np Likeness Score: -0.40 |
References
| 1. Mountford SJ, Albiston AL, Charman WN, Ng L, Holien JK, Parker MW, Nicolazzo JA, Thompson PE, Chai SY.. (2014) Synthesis, structure-activity relationships and brain uptake of a novel series of benzopyran inhibitors of insulin-regulated aminopeptidase., 57 (4): [PMID:24471437] [10.1021/jm401540f] |
| 2. Semenova MN, Tsyganov DV, Malyshev OR, Ershov OV, Bardasov IN, Semenov RV, Kiselyov AS, Semenov VV.. (2014) Comparative in vivo evaluation of polyalkoxy substituted 4H-chromenes and oxa-podophyllotoxins as microtubule destabilizing agents in the phenotypic sea urchin embryo assay., 24 (16): [PMID:24997684] [10.1016/j.bmcl.2014.06.043] |
Source
Source(1):