Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
ID: ALA2041730
Max Phase: Preclinical
Molecular Formula: C22H20N4O3S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
ID: ALA2041730
Max Phase: Preclinical
Molecular Formula: C22H20N4O3S
Molecular Weight: 420.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nnc(SCC(=O)c2ccc(C)cc2)n1N1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C22H20N4O3S/c1-3-6-19-23-24-22(30-13-18(27)15-11-9-14(2)10-12-15)25(19)26-20(28)16-7-4-5-8-17(16)21(26)29/h4-5,7-12H,3,6,13H2,1-2H3
Standard InChI Key: FUAHUVYGQMUFBA-UHFFFAOYSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
---|
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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 420.49 | Molecular Weight (Monoisotopic): 420.1256 | AlogP: 3.45 | #Rotatable Bonds: 7 |
Polar Surface Area: 85.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.62 | CX Basic pKa: 1.21 | CX LogP: 3.37 | CX LogD: 3.37 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.33 | Np Likeness Score: -1.54 |
1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG.. (2012) One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation., 54 [PMID:22809558] [10.1016/j.ejmech.2012.06.041] |
Source(1):