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ID: ALA3360240
Max Phase: Preclinical
Molecular Formula: C15H13N5O2S
Molecular Weight: 327.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1nccnc1Nc1ccncc1)c1ccccc1
Standard InChI: InChI=1S/C15H13N5O2S/c21-23(22,13-4-2-1-3-5-13)20-15-14(17-10-11-18-15)19-12-6-8-16-9-7-12/h1-11H,(H,18,20)(H,16,17,19)
Standard InChI Key: UGJATFJZLXYCCM-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: 327.37 | Molecular Weight (Monoisotopic): 327.0790 | AlogP: 2.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.87 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.99 | CX Basic pKa: 7.62 | CX LogP: 0.17 | CX LogD: 0.26 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: -1.49 |
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):