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ID: ALA3652556
Max Phase: Preclinical
Molecular Formula: C24H24N6O3S
Molecular Weight: 476.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CCC(Oc2ncnc3ccc(-c4cncc(NS(=O)(=O)c5ccccc5)c4)nc23)CC1
Standard InChI: InChI=1S/C24H24N6O3S/c1-30-11-9-19(10-12-30)33-24-23-22(26-16-27-24)8-7-21(28-23)17-13-18(15-25-14-17)29-34(31,32)20-5-3-2-4-6-20/h2-8,13-16,19,29H,9-12H2,1H3
Standard InChI Key: VVXLKTAOIWKRIT-UHFFFAOYSA-N
Associated Targets(Human)
PI3-kinase p85-alpha subunit 279 Activities
PI3-kinase p110-gamma subunit 5411 Activities
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PI3-kinase p110-delta subunit 6699 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: 476.56 | Molecular Weight (Monoisotopic): 476.1631 | AlogP: 3.36 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.12 | CX Basic pKa: 8.49 | CX LogP: 1.29 | CX LogD: 1.14 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.45 | Np Likeness Score: -1.53 |
References
| 1. (2014) Pyridopyrimidine derivatives and use thereof, |
Source
Source(1):