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ID: ALA3652557
Max Phase: Preclinical
Molecular Formula: C23H19ClF2N6O3S
Molecular Weight: 532.96
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cc(-c2ccc3ncnc(NC4CCOCC4)c3n2)cnc1Cl)c1ccc(F)cc1F
Standard InChI: InChI=1S/C23H19ClF2N6O3S/c24-22-19(32-36(33,34)20-4-1-14(25)10-16(20)26)9-13(11-27-22)17-2-3-18-21(31-17)23(29-12-28-18)30-15-5-7-35-8-6-15/h1-4,9-12,15,32H,5-8H2,(H,28,29,30)
Standard InChI Key: FGVFKGACELNWGS-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p85-alpha subunit 279 Activities
PI3-kinase p110-delta subunit 6699 Activities
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PI3-kinase p110-gamma subunit 5411 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: 532.96 | Molecular Weight (Monoisotopic): 532.0896 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 118.99 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 5.22 | CX LogP: 3.03 | CX LogD: 3.00 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.35 | Np Likeness Score: -1.78 |
References
| 1. (2014) Pyridopyrimidine derivatives and use thereof, |
Source
Source(1):