| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592040
Max Phase: Preclinical
Molecular Formula: C15H9ClN2O2S3
Molecular Weight: 380.90
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nc2ccc(Cl)cc2s1)c1csc2ccccc12
Standard InChI: InChI=1S/C15H9ClN2O2S3/c16-9-5-6-11-13(7-9)22-15(17-11)18-23(19,20)14-8-21-12-4-2-1-3-10(12)14/h1-8H,(H,17,18)
Standard InChI Key: VLGMTYRMKMVUHJ-UHFFFAOYSA-N
Associated Targets(Human)
3-phosphoinositide dependent protein kinase-1 3758 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: 380.90 | Molecular Weight (Monoisotopic): 379.9515 | AlogP: 4.97 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.52 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -2.50 |
References
| 1. Yueh C, Rettenmaier J, Xia B, Hall DR, Alekseenko A, Porter KA, Barkovich K, Keseru G, Whitty A, Wells JA, Vajda S, Kozakov D.. (2019) Kinase Atlas: Druggability Analysis of Potential Allosteric Sites in Kinases., 62 (14): [PMID:31274316] [10.1021/acs.jmedchem.9b00089] |
Source
Source(1):