| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2347359
Max Phase: Preclinical
Molecular Formula: C40H32N10
Molecular Weight: 652.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1N/C(=N\N=C/c1ccc2ccc3ccc(/C=N\N=C(/Nc4ccccc4C)c4ccccn4)nc3c2n1)c1ccccn1
Standard InChI: InChI=1S/C40H32N10/c1-27-11-3-5-13-33(27)47-39(35-15-7-9-23-41-35)49-43-25-31-21-19-29-17-18-30-20-22-32(46-38(30)37(29)45-31)26-44-50-40(36-16-8-10-24-42-36)48-34-14-6-4-12-28(34)2/h3-26H,1-2H3,(H,47,49)(H,48,50)/b43-25-,44-26-
Standard InChI Key: STTPKKRNDWRZFU-LJDMBYTLSA-N
Associated Targets(non-human)
Plasmepsin 2 774 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: 652.77 | Molecular Weight (Monoisotopic): 652.2811 | AlogP: 7.98 | #Rotatable Bonds: 8 |
| Polar Surface Area: 125.06 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 2.09 | CX LogP: 8.69 | CX LogD: 8.69 |
| Aromatic Rings: 7 | Heavy Atoms: 50 | QED Weighted: 0.07 | Np Likeness Score: -0.76 |
References
| 1. Song Y, Jin H, Liu X, Zhu L, Huang J, Li H.. (2013) Discovery of non-peptide inhibitors of Plasmepsin II by structure-based virtual screening., 23 (7): [PMID:23466235] [10.1016/j.bmcl.2013.01.128] |
Source
Source(1):