| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4740055
Max Phase: Preclinical
Molecular Formula: C25H29F3N8O4S
Molecular Weight: 594.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CC(=O)Nc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)c3cc(CN4CCN(S(C)(=O)=O)CC4)cn3n2)cn1
Standard InChI: InChI=1S/C25H29F3N8O4S/c1-3-22(37)30-21-13-19(25(26,27)28)18(14-29-21)23-31-24(34-8-10-40-11-9-34)20-12-17(16-36(20)32-23)15-33-4-6-35(7-5-33)41(2,38)39/h3,12-14,16H,1,4-11,15H2,2H3,(H,29,30,37)
Standard InChI Key: OAQAPGBFBJSIFA-UHFFFAOYSA-N
Associated Targets(Human)
SJRH30 203 Activities
PI3-kinase p110-alpha subunit 12269 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 |
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Properties
| Molecular Weight: 594.62 | Molecular Weight (Monoisotopic): 594.1985 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 125.27 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 5.59 | CX LogP: 2.86 | CX LogD: 2.85 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.41 | Np Likeness Score: -1.73 |
References
| 1. Xiang HY,Wang X,Chen YH,Zhang X,Tan C,Wang Y,Su Y,Gao ZW,Chen XY,Xiong B,Gao ZB,Chen Y,Ding J,Meng LH,Yang CH. (2021) Identification of methyl (5-(6-((4-(methylsulfonyl)piperazin-1-yl)methyl)-4-morpholinopyrrolo[2,1-f][1,2,4]triazin-2-yl)-4-(trifluoromethyl)pyridin-2-yl)carbamate (CYH33) as an orally bioavailable, highly potent, PI3K alpha inhibitor for the treatment of advanced solid tumors., 209 [PMID:33109399] [10.1016/j.ejmech.2020.112913] |
Source
Source(1):