| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4578696
Max Phase: Preclinical
Molecular Formula: C22H21F2N7O
Molecular Weight: 437.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2c(F)cccc2nc([C@@H]2CCCN2c2nc(F)nc3[nH]cnc23)n1C1CCCC1
Standard InChI: InChI=1S/C22H21F2N7O/c23-13-7-3-8-14-16(13)21(32)31(12-5-1-2-6-12)19(27-14)15-9-4-10-30(15)20-17-18(26-11-25-17)28-22(24)29-20/h3,7-8,11-12,15H,1-2,4-6,9-10H2,(H,25,26,28,29)/t15-/m0/s1
Standard InChI Key: HAUBGVVGFGEVPH-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 |
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Properties
| Molecular Weight: 437.45 | Molecular Weight (Monoisotopic): 437.1776 | AlogP: 3.80 | #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: 9.35 | CX Basic pKa: 3.74 | CX LogP: 3.84 | CX LogD: 3.84 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.49 | Np Likeness Score: -0.74 |
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):