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ID: ALA3360237
Max Phase: Preclinical
Molecular Formula: C16H15N5O2S
Molecular Weight: 341.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1cccc(Nc2nccnc2NS(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C16H15N5O2S/c17-12-5-4-6-13(11-12)20-15-16(19-10-9-18-15)21-24(22,23)14-7-2-1-3-8-14/h1-11H,17H2,(H,18,20)(H,19,21)
Standard InChI Key: LPOOVZYNQGQRMQ-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
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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: 341.40 | Molecular Weight (Monoisotopic): 341.0946 | AlogP: 2.60 | #Rotatable Bonds: 5 |
| Polar Surface Area: 110.00 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.00 | CX Basic pKa: 4.24 | CX LogP: 1.72 | CX LogD: 1.00 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.38 |
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):