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ID: ALA3652553
Max Phase: Preclinical
Molecular Formula: C23H21N5O4S
Molecular Weight: 463.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1cncc(-c2ccc3ncnc(OC4CCOCC4)c3n2)c1)c1ccccc1
Standard InChI: InChI=1S/C23H21N5O4S/c29-33(30,19-4-2-1-3-5-19)28-17-12-16(13-24-14-17)20-6-7-21-22(27-20)23(26-15-25-21)32-18-8-10-31-11-9-18/h1-7,12-15,18,28H,8-11H2
Standard InChI Key: DFQOZTRZCLZDHI-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: 463.52 | Molecular Weight (Monoisotopic): 463.1314 | AlogP: 3.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 116.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.13 | CX Basic pKa: 3.69 | CX LogP: 2.29 | CX LogD: 1.92 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.43 |
References
| 1. (2014) Pyridopyrimidine derivatives and use thereof, |
Source
Source(1):