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ID: ALA3589376
Max Phase: Preclinical
Molecular Formula: C24H27N5O2S
Molecular Weight: 449.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=S)N2CCCC2c2c1nc(-c1cccc(OC)c1)c(C#N)c2N1CCOCC1
Standard InChI: InChI=1S/C24H27N5O2S/c1-3-28-23-20(19-8-5-9-29(19)24(28)32)22(27-10-12-31-13-11-27)18(15-25)21(26-23)16-6-4-7-17(14-16)30-2/h4,6-7,14,19H,3,5,8-13H2,1-2H3
Standard InChI Key: DPGTVVMMQHTXDT-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: 449.58 | Molecular Weight (Monoisotopic): 449.1885 | AlogP: 3.73 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.86 | 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: 2.26 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -1.29 |
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):