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ID: ALA4761843
Max Phase: Preclinical
Molecular Formula: C37H56N2O9S
Molecular Weight: 532.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCN(CCCC)C(=O)CN1C[C@H](c2cc(OC)c3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1CC(C)(C)CCC.Cc1ccc(S(=O)(=O)O)cc1
Standard InChI: InChI=1S/C30H48N2O6.C7H8O3S/c1-7-10-13-31(14-11-8-2)26(33)19-32-18-22(21-15-24(36-6)28-25(16-21)37-20-38-28)27(29(34)35)23(32)17-30(4,5)12-9-3;1-6-2-4-7(5-3-6)11(8,9)10/h15-16,22-23,27H,7-14,17-20H2,1-6H3,(H,34,35);2-5H,1H3,(H,8,9,10)/t22-,23+,27-;/m1./s1
Standard InChI Key: AADJQCRYJYCVDO-KQQHTNMISA-N
Associated Targets(Human)
HEK-293T (167025 Activities)
U2OS (164939 Activities)
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Fibroblast (163371 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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EDNRA Tclin Endothelin receptor ET-A (5008 Activities)
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HRH1 Tclin Histamine H1 receptor (7573 Activities)
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CDK5 Tchem Cyclin-dependent kinase 5 (3021 Activities)
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CLK4 Tchem Dual specificity protein kinase CLK4 (4053 Activities)
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EDNRB Tclin Endothelin receptor ET-B (1928 Activities)
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MAP3K13 Tchem Mitogen-activated protein kinase kinase kinase 13 (265 Activities)
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OPRD1 Tclin Delta opioid receptor (15096 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 532.72 | Molecular Weight (Monoisotopic): 532.3512 | AlogP: 5.54 | #Rotatable Bonds: 15 |
| Polar Surface Area: 88.54 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.24 | CX Basic pKa: 8.90 | CX LogP: 2.84 | CX LogD: 2.82 |
| Aromatic Rings: 1 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 0.08 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(2):