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PCC0208017
ID: ALA5308064
Chembl Id: CHEMBL5308064
Max Phase: Preclinical
Molecular Formula: C19H20F3N7
Molecular Weight: 403.41
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCc2cc(Nc3ncc(C(F)(F)F)c(NCc4cc[nH]n4)n3)ccc2C1
Standard InChI: InChI=1S/C19H20F3N7/c1-29-7-5-12-8-14(3-2-13(12)11-29)26-18-24-10-16(19(20,21)22)17(27-18)23-9-15-4-6-25-28-15/h2-4,6,8,10H,5,7,9,11H2,1H3,(H,25,28)(H2,23,24,26,27)
Standard InChI Key: PIESSZHWYCPHQD-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
HEK-293T (167025 Activities)
Fibroblast (163371 Activities)
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U2OS (164939 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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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Calculated Properties
| Molecular Weight: 403.41 | Molecular Weight (Monoisotopic): 403.1732 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.76 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: 8.45 | CX LogP: 3.20 | CX LogD: 2.12 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.60 | Np Likeness Score: -1.63 |
References
| 1. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - Multiplex, [10.6019/CHEMBL5303300] |
| 2. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 3. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source
Source(1):