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ID: ALA3589324
Max Phase: Preclinical
Molecular Formula: C16H23N5O2S
Molecular Weight: 349.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN1C(=S)N2CCCC2c2c1nc(CN1CCOCC1)[nH]c2=O
Standard InChI: InChI=1S/C16H23N5O2S/c1-2-20-14-13(11-4-3-5-21(11)16(20)24)15(22)18-12(17-14)10-19-6-8-23-9-7-19/h11H,2-10H2,1H3,(H,17,18,22)
Standard InChI Key: VBGRSGBHLIIGJP-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
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Properties
| Molecular Weight: 349.46 | Molecular Weight (Monoisotopic): 349.1572 | AlogP: 0.86 | #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: 7.92 | CX Basic pKa: 4.44 | CX LogP: 0.16 | CX LogD: 0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.81 | Np Likeness Score: -1.47 |
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):