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ID: ALA3589371
Max Phase: Preclinical
Molecular Formula: C20H23N5O2S
Molecular Weight: 397.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1[nH]c(CN2CCOCC2)nc2c1C1CCCN1C(=S)N2c1ccccc1
Standard InChI: InChI=1S/C20H23N5O2S/c26-19-17-15-7-4-8-24(15)20(28)25(14-5-2-1-3-6-14)18(17)21-16(22-19)13-23-9-11-27-12-10-23/h1-3,5-6,15H,4,7-13H2,(H,21,22,26)
Standard InChI Key: UXCSLVXDPUPKOX-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: 397.50 | Molecular Weight (Monoisotopic): 397.1572 | AlogP: 2.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 64.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.91 | CX Basic pKa: 4.43 | CX LogP: 1.47 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.42 |
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):