| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4468468
Max Phase: Preclinical
Molecular Formula: C21H18N6OS
Molecular Weight: 402.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1csc2cc(C(C)Nc3ncnc4[nH]cnc34)c(-c3ccccc3)c(=O)n12
Standard InChI: InChI=1S/C21H18N6OS/c1-12-9-29-16-8-15(17(21(28)27(12)16)14-6-4-3-5-7-14)13(2)26-20-18-19(23-10-22-18)24-11-25-20/h3-11,13H,1-2H3,(H2,22,23,24,25,26)
Standard InChI Key: GGFMIRIKNCYXKE-UHFFFAOYSA-N
Associated Targets(Human)
SU-DHL-6 338 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: 402.48 | Molecular Weight (Monoisotopic): 402.1263 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.86 | CX Basic pKa: 4.00 | CX LogP: 2.61 | CX LogD: 2.61 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.47 | Np Likeness Score: -0.91 |
References
| 1. Perry MWD, Abdulai R, Mogemark M, Petersen J, Thomas MJ, Valastro B, Westin Eriksson A.. (2019) Evolution of PI3Kγ and δ Inhibitors for Inflammatory and Autoimmune Diseases., 62 (10): [PMID:30582813] [10.1021/acs.jmedchem.8b01298] |
Source
Source(1):