| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3214041
Max Phase: Preclinical
Molecular Formula: C21H29N3O2S
Molecular Weight: 387.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)CC(O)=C(C(=S)Nc2ccccc2)/C(=N\CCN2CCOCC2)C1
Standard InChI: InChI=1S/C21H29N3O2S/c1-21(2)14-17(22-8-9-24-10-12-26-13-11-24)19(18(25)15-21)20(27)23-16-6-4-3-5-7-16/h3-7,25H,8-15H2,1-2H3,(H,23,27)/b22-17-
Standard InChI Key: PQEIJYCASHAJMS-XLNRJJMWSA-N
Associated Targets(Human)
Geminin 128009 Activities
Associated Targets(non-human)
Thioredoxin glutathione reductase 28579 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Inositol monophosphatase 1 16203 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 387.55 | Molecular Weight (Monoisotopic): 387.1980 | AlogP: 3.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.09 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 6.56 | CX LogP: 3.03 | CX LogD: 3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.75 | Np Likeness Score: -1.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):