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ID: ALA3589373
Max Phase: Preclinical
Molecular Formula: C24H30N6O2S
Molecular Weight: 466.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: S=C1N(c2ccccc2)c2nc(CN3CCOCC3)nc(N3CCOCC3)c2C2CCCN12
Standard InChI: InChI=1S/C24H30N6O2S/c33-24-29-8-4-7-19(29)21-22(28-11-15-32-16-12-28)25-20(17-27-9-13-31-14-10-27)26-23(21)30(24)18-5-2-1-3-6-18/h1-3,5-6,19H,4,7-17H2
Standard InChI Key: WOSHVMJATUJPDT-UHFFFAOYSA-N
Associated Targets(Human)
PIK3CB Tchem PI3-kinase p110-beta subunit (4044 Activities)
PIK3CG Tclin PI3-kinase p110-gamma subunit (5411 Activities)
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PIK3CD Tclin PI3-kinase p110-delta subunit (6699 Activities)
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PIK3C2B Tchem Phosphatidylinositol-4-phosphate 3-kinase C2 domain-containing beta polypeptide (438 Activities)
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HeLa (62764 Activities)
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SK-OV-3 (52876 Activities)
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Associated Targets(non-human)
PIK3CA PI3-kinase p110-alpha subunit (51 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: 466.61 | Molecular Weight (Monoisotopic): 466.2151 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.10 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.31 |
References
| 1. Ibrahim MA, Abou-Seri SM, Hanna MM, Abdalla MM, El Sayed NA.. (2015) Design, synthesis and biological evaluation of novel condensed pyrrolo[1,2-c]pyrimidines featuring morpholine moiety as PI3Kα inhibitors., 99 [PMID:26037808] [10.1016/j.ejmech.2015.05.036] |
Source
Source(1):