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ID: ALA3360242
Max Phase: Preclinical
Molecular Formula: C17H16N6O3S
Molecular Weight: 384.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(Nc2nccnc2NS(=O)(=O)c2ccccc2)ccn1
Standard InChI: InChI=1S/C17H16N6O3S/c1-12(24)21-15-11-13(7-8-18-15)22-16-17(20-10-9-19-16)23-27(25,26)14-5-3-2-4-6-14/h2-11H,1H3,(H,20,23)(H2,18,19,21,22,24)
Standard InChI Key: ASERMXHGQSMWAM-UHFFFAOYSA-N
Associated Targets(Human)
Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit alpha 139 Activities
Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide 438 Activities
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Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing subunit gamma 327 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Phosphatidylinositol 3-kinase catalytic subunit type 3 535 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 384.42 | Molecular Weight (Monoisotopic): 384.1005 | AlogP: 2.37 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.97 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.89 | CX Basic pKa: 6.68 | CX LogP: 0.38 | CX LogD: 0.38 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.46 |
References
| 1. Freitag A, Prajwal P, Shymanets A, Harteneck C, Nürnberg B, Schächtele C, Kubbutat M, Totzke F, Laufer SA.. (2015) Development of first lead structures for phosphoinositide 3-kinase-C2γ inhibitors., 58 (1): [PMID:24983663] [10.1021/jm5006034] |
Source
Source(1):