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ID: ALA4798829
Max Phase: Preclinical
Molecular Formula: C23H21N5OS
Molecular Weight: 415.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: c1ccc2oc(-c3csc(C4CCN(Cc5nc6ncccc6[nH]5)CC4)n3)cc2c1
Standard InChI: InChI=1S/C23H21N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15H,7-8,10-11,13H2,(H,24,25,27)
Standard InChI Key: JOCPQSJABURDDD-UHFFFAOYSA-N
Associated Targets(Human)
U2OS 164939 Activities
HEK-293T 167025 Activities
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Fibroblast 163371 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C8 1492 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Pregnane X receptor 6667 Activities
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HERG 29587 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Bromodomain-containing protein 4 13122 Activities
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Peregrin 2217 Activities
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Cyclin-dependent kinase 2 9050 Activities
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Casein kinase I delta 4546 Activities
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Fibroblast growth factor receptor 3 7811 Activities
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Glycogen synthase kinase-3 beta 11785 Activities
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MAP kinase ERK2 25055 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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NADH-ubiquinone oxidoreductase 49 kDa subunit 6 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Alpha-2c adrenergic receptor 4876 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 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: 415.52 | Molecular Weight (Monoisotopic): 415.1467 | AlogP: 5.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.85 | CX Basic pKa: 6.70 | CX LogP: 3.55 | CX LogD: 3.47 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.25 |
References
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. Mowat J, Ehrmann AHM, Christian S, Sperl C, Menz S, Günther J, Hillig RC, Bauser M, Schwede W.. (2022) Identification of the Highly Active, Species Cross-Reactive Complex I Inhibitor BAY-179., 13 (3.0): [PMID:35300083] [10.1021/acsmedchemlett.1c00666] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
| 5. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source
Source(3):