| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2414293
Max Phase: Preclinical
Molecular Formula: C27H37N9O2
Molecular Weight: 519.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(CN3CCC(C(C)(C)O)CC3)n(C)c2n1
Standard InChI: InChI=1S/C27H37N9O2/c1-27(2,37)18-9-11-34(12-10-18)17-21-30-22-23(33(21)4)31-26(32-24(22)35-13-15-38-16-14-35)36-20-8-6-5-7-19(20)29-25(36)28-3/h5-8,18,37H,9-17H2,1-4H3,(H,28,29)
Standard InChI Key: KWGVPWHASHLSHP-UHFFFAOYSA-N
Associated Targets(non-human)
CHO-K1 1115 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 519.65 | Molecular Weight (Monoisotopic): 519.3070 | AlogP: 2.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 109.39 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.03 | CX LogP: 2.91 | CX LogD: 2.75 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: -1.04 |
References
| 1. Safina BS, Sweeney ZK, Li J, Chan BK, Bisconte A, Carrera D, Castanedo G, Flagella M, Heald R, Lewis C, Murray JM, Nonomiya J, Pang J, Price S, Reif K, Salphati L, Seward EM, Wei B, Sutherlin DP.. (2013) Identification of GNE-293, a potent and selective PI3Kδ inhibitor: navigating in vitro genotoxicity while improving potency and selectivity., 23 (17): [PMID:23867164] [10.1016/j.bmcl.2013.06.052] |
Source
Source(1):