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ID: ALA5177469
Max Phase: Preclinical
Molecular Formula: C24H27N5O
Molecular Weight: 401.51
Associated Items:
Representations
Canonical SMILES: O=C(CNCc1cc2ccccc2[nH]1)N[C@H]1CC[C@@H](c2nc3ccccc3[nH]2)CC1
Standard InChI: InChI=1S/C24H27N5O/c30-23(15-25-14-19-13-17-5-1-2-6-20(17)26-19)27-18-11-9-16(10-12-18)24-28-21-7-3-4-8-22(21)29-24/h1-8,13,16,18,25-26H,9-12,14-15H2,(H,27,30)(H,28,29)/t16-,18+
Standard InChI Key: HLHNFJNSQZZUNW-MAEOIBBWSA-N
Associated Targets(Human)
GID4 Tbio Glucose-induced degradation protein 4 homolog (98 Activities)
HEK-293T (167025 Activities)
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U2OS (164939 Activities)
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Fibroblast (163371 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: Yes | 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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Properties
| Molecular Weight: 401.51 | Molecular Weight (Monoisotopic): 401.2216 | AlogP: 3.98 | #Rotatable Bonds: 6 |
| Polar Surface Area: 85.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 7.93 | CX LogP: 3.07 | CX LogD: 2.42 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.39 | Np Likeness Score: -1.33 |
References
| 1. Chana CK, Maisonneuve P, Posternak G, Grinberg NGA, Poirson J, Ona SM, Ceccarelli DF, Mader P, St-Cyr DJ, Pau V, Kurinov I, Tang X, Deng D, Cui W, Su W, Kuai L, Soll R, Tyers M, Röst HL, Batey RA, Taipale M, Gingras AC, Sicheri F.. (2022) Discovery and Structural Characterization of Small Molecule Binders of the Human CTLH E3 Ligase Subunit GID4., 65 (19.0): [PMID:36117290] [10.1021/acs.jmedchem.2c00509] |
| 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(2):