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ID: ALA3318728
Max Phase: Preclinical
Molecular Formula: C24H28N4O5
Molecular Weight: 452.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](Oc1ccccc1)c1cc(C(=O)N(C)CCO)cn2c(=O)cc(N3CCOCC3)nc12
Standard InChI: InChI=1S/C24H28N4O5/c1-17(33-19-6-4-3-5-7-19)20-14-18(24(31)26(2)8-11-29)16-28-22(30)15-21(25-23(20)28)27-9-12-32-13-10-27/h3-7,14-17,29H,8-13H2,1-2H3/t17-/m1/s1
Standard InChI Key: IEYLWEAQUDHMKS-QGZVFWFLSA-N
Associated Targets(Human)
PI3-kinase p110-gamma subunit 5411 Activities
PI3-kinase p110-delta subunit 6699 Activities
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Hepatocyte 2737 Activities
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Liver microsome 8277 Activities
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Plasma 7708 Activities
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HERG 29587 Activities
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Sodium channel protein type V alpha subunit 3462 Activities
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Sodium channel protein type II alpha subunit 504 Activities
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Voltage-gated potassium channel subunit Kv4.3 100 Activities
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Voltage-gated T-type calcium channel alpha-1H subunit 1913 Activities
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Voltage-gated N-type calcium channel alpha-1B subunit 743 Activities
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Voltage-gated L-type calcium channel alpha-1C subunit 766 Activities
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Voltage-dependent L-type calcium channel subunit beta-2 1 Activities
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Voltage-gated calcium channel alpha2/delta subunit 1 266 Activities
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Associated Targets(non-human)
Plasma 810 Activities
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Canis familiaris 36305 Activities
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Rattus norvegicus 775804 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: 452.51 | Molecular Weight (Monoisotopic): 452.2060 | AlogP: 1.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 96.61 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.43 | CX LogP: 0.88 | CX LogD: 0.88 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.58 | Np Likeness Score: -1.42 |
References
| 1. Giordanetto F, Barlaam B, Berglund S, Edman K, Karlsson O, Lindberg J, Nylander S, Inghardt T.. (2014) Discovery of 9-(1-phenoxyethyl)-2-morpholino-4-oxo-pyrido[1,2-a]pyrimidine-7-carboxamides as oral PI3Kβ inhibitors, useful as antiplatelet agents., 24 (16): [PMID:25042253] [10.1016/j.bmcl.2014.07.007] |
Source
Source(1):