| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4554096
Max Phase: Preclinical
Molecular Formula: C24H21N7O
Molecular Weight: 423.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1c2ccccc2nc([C@@H]2CCCN2c2ncnc3[nH]cnc23)n1Cc1ccccc1
Standard InChI: InChI=1S/C24H21N7O/c32-24-17-9-4-5-10-18(17)29-22(31(24)13-16-7-2-1-3-8-16)19-11-6-12-30(19)23-20-21(26-14-25-20)27-15-28-23/h1-5,7-10,14-15,19H,6,11-13H2,(H,25,26,27,28)/t19-/m0/s1
Standard InChI Key: GDYACSDCBRVEIQ-IBGZPJMESA-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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 423.48 | Molecular Weight (Monoisotopic): 423.1808 | AlogP: 3.45 | #Rotatable Bonds: 4 |
| 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: 4.74 | CX LogP: 3.45 | CX LogD: 3.44 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.84 |
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):