| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4248505
Max Phase: Preclinical
Molecular Formula: C27H36N8O4S
Molecular Weight: 568.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ncc(-c2cc(OC[C@@H]3CCCN(Cc4c(C)nn(C)c4C)C3)c3cnn(C)c3n2)cc1NS(C)(=O)=O
Standard InChI: InChI=1S/C27H36N8O4S/c1-17-22(18(2)33(3)31-17)15-35-9-7-8-19(14-35)16-39-25-11-23(30-26-21(25)13-29-34(26)4)20-10-24(32-40(6,36)37)27(38-5)28-12-20/h10-13,19,32H,7-9,14-16H2,1-6H3/t19-/m1/s1
Standard InChI Key: WIGDQQNRWZTUGX-LJQANCHMSA-N
Associated Targets(Human)
PI3-kinase p110-delta/p85-alpha 1508 Activities
Associated Targets(non-human)
Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform 89 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 568.70 | Molecular Weight (Monoisotopic): 568.2580 | AlogP: 3.05 | #Rotatable Bonds: 9 |
| Polar Surface Area: 129.29 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.60 | CX Basic pKa: 8.47 | CX LogP: 0.18 | CX LogD: -0.06 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.32 | Np Likeness Score: -1.93 |
References
| 1. Hamajima T, Takahashi F, Kato K, Sugano Y, Yamaki S, Moritomo A, Kubo S, Nakamura K, Yamagami K, Hamakawa N, Yokoo K, Fukahori H.. (2018) Optimization and in vivo evaluation of pyrazolopyridines as a potent and selective PI3Kδ inhibitor., 26 (14): [PMID:29907471] [10.1016/j.bmc.2018.06.012] |
Source
Source(1):