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ID: ALA3360238
Max Phase: Preclinical
Molecular Formula: C18H17N5O3S
Molecular Weight: 383.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cccc(Nc2nccnc2NS(=O)(=O)c2ccccc2)c1
Standard InChI: InChI=1S/C18H17N5O3S/c1-13(24)21-14-6-5-7-15(12-14)22-17-18(20-11-10-19-17)23-27(25,26)16-8-3-2-4-9-16/h2-12H,1H3,(H,19,22)(H,20,23)(H,21,24)
Standard InChI Key: CXIXMLAPWGACIK-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: 383.43 | Molecular Weight (Monoisotopic): 383.1052 | AlogP: 2.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 113.08 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.00 | CX Basic pKa: | CX LogP: 1.89 | CX LogD: 1.06 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.56 |
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):