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ID: ALA3589323
Max Phase: Preclinical
Molecular Formula: C26H27N5O2S
Molecular Weight: 473.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nc(N3CCOCC3)c3c(n2)N(c2ccccc2)C(=S)N2CCCC32)cc1
Standard InChI: InChI=1S/C26H27N5O2S/c1-32-20-11-9-18(10-12-20)23-27-24(29-14-16-33-17-15-29)22-21-8-5-13-30(21)26(34)31(25(22)28-23)19-6-3-2-4-7-19/h2-4,6-7,9-12,21H,5,8,13-17H2,1H3
Standard InChI Key: CLNISIBMROADFZ-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: 473.60 | Molecular Weight (Monoisotopic): 473.1885 | AlogP: 4.56 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.96 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.79 | CX LogP: 5.40 | CX LogD: 5.40 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.51 | Np Likeness Score: -1.15 |
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):