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ID: ALA4764640
Max Phase: Preclinical
Molecular Formula: C26H35ClN6O2
Molecular Weight: 499.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(Cc1ccc(Cl)cc1)c1ncc(C(=O)NCCCN2CCCC2=O)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C26H35ClN6O2/c1-2-32(18-19-10-12-20(27)13-11-19)26-29-17-22(24(31-26)30-21-7-3-4-8-21)25(35)28-14-6-16-33-15-5-9-23(33)34/h10-13,17,21H,2-9,14-16,18H2,1H3,(H,28,35)(H,29,30,31)
Standard InChI Key: AYRUNBYNKCLGFI-UHFFFAOYSA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 Activities)
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CASK Tchem Peripheral plasma membrane protein CASK (334 Activities)
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TYRO3 Tchem Tyrosine-protein kinase receptor TYRO3 (2906 Activities)
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MERTK Tchem Proto-oncogene tyrosine-protein kinase MER (2687 Activities)
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AXL Tchem Tyrosine-protein kinase receptor UFO (3469 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)
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CSNK1D Tchem Casein kinase I delta (4546 Activities)
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FGFR3 Tclin Fibroblast growth factor receptor 3 (7811 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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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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EGFR Tclin Epidermal growth factor receptor erbB1 (33727 Activities)
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RPS6KA5 Tchem Ribosomal protein S6 kinase alpha 5 (3355 Activities)
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Associated Targets(non-human)
P19 (309 Activities)
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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: 499.06 | Molecular Weight (Monoisotopic): 498.2510 | AlogP: 4.25 | #Rotatable Bonds: 11 |
| Polar Surface Area: 90.46 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.58 | CX LogP: 4.20 | CX LogD: 4.19 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.45 | Np Likeness Score: -1.60 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. Russ N, Schröder M, Berger BT, Mandel S, Aydogan Y, Mauer S, Pohl C, Drewry DH, Chaikuad A, Müller S, Knapp S.. (2021) Design and Development of a Chemical Probe for Pseudokinase Ca2+/calmodulin-Dependent Ser/Thr Kinase., 64 (19.0): [PMID:34543009] [10.1021/acs.jmedchem.1c00845] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(3):