| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4526482
Max Phase: Preclinical
Molecular Formula: C21H20FN7O
Molecular Weight: 405.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1C1CCC1
Standard InChI: InChI=1S/C21H20FN7O/c22-13-6-2-7-14-16(13)21(30)29(12-4-1-5-12)19(27-14)15-8-3-9-28(15)20-17-18(24-10-23-17)25-11-26-20/h2,6-7,10-12,15H,1,3-5,8-9H2,(H,23,24,25,26)/t15-/m0/s1
Standard InChI Key: ISLWSZCNCHXUKN-HNNXBMFYSA-N
Associated Targets(Human)
SU-DHL-6 338 Activities
PI3-kinase p110-delta subunit 6699 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: Unknown | 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 |
|---|
Properties
| Molecular Weight: 405.44 | Molecular Weight (Monoisotopic): 405.1713 | AlogP: 3.27 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.59 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.83 | CX Basic pKa: 3.94 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.98 |
References
| 1. Ma X, Fang F, Tao Q, Shen L, Zhong G, Qiao T, Lv X, Li J.. (2019) Conformationally restricted quinazolone derivatives as PI3Kδ-selective inhibitors: the design, synthesis and biological evaluation., 10 (3): [PMID:30996859] [10.1039/C8MD00556G] |
Source
Source(1):