| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4440781
Max Phase: Preclinical
Molecular Formula: C21H22FN7O
Molecular Weight: 407.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCn1c([C@@H]2CCCN2c2ncnc3[nH]cnc23)nc2cccc(F)c2c1=O
Standard InChI: InChI=1S/C21H22FN7O/c1-2-3-9-29-19(27-14-7-4-6-13(22)16(14)21(29)30)15-8-5-10-28(15)20-17-18(24-11-23-17)25-12-26-20/h4,6-7,11-12,15H,2-3,5,8-10H2,1H3,(H,23,24,25,26)/t15-/m0/s1
Standard InChI Key: UCKUXSKUOVGKMJ-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: 407.45 | Molecular Weight (Monoisotopic): 407.1870 | AlogP: 3.34 | #Rotatable Bonds: 5 |
| 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: 3.97 | CX LogP: 3.19 | CX LogD: 3.19 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.10 |
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):