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ID: ALA2348353
Max Phase: Preclinical
Molecular Formula: C23H28N6O2S
Molecular Weight: 452.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Cc1ccc(N2CCCN(c3ccnc4sc(C(N)=O)c(N)c34)CC2)cc1
Standard InChI: InChI=1S/C23H28N6O2S/c1-27(2)18(30)14-15-4-6-16(7-5-15)28-10-3-11-29(13-12-28)17-8-9-26-23-19(17)20(24)21(32-23)22(25)31/h4-9H,3,10-14,24H2,1-2H3,(H2,25,31)
Standard InChI Key: GDNUXPKGFGSPGC-UHFFFAOYSA-N
Associated Targets(Human)
Cell division cycle 2-like protein kinase 6 553 Activities
Cell division protein kinase 8 1536 Activities
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Cyclin-dependent kinase 8/19 99 Activities
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Serine/threonine-protein kinase RIO2 621 Activities
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Associated Targets(non-human)
CDK8/CDK19 27 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 452.58 | Molecular Weight (Monoisotopic): 452.1994 | AlogP: 2.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.79 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.58 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -1.69 |
References
| 1. Saito K, Nakao A, Shinozuka T, Shimada K, Matsui S, Oizumi K, Yano K, Ohata K, Nakai D, Nagai Y, Naito S.. (2013) Discovery and structure-activity relationship of thienopyridine derivatives as bone anabolic agents., 21 (7): [PMID:23453217] [10.1016/j.bmc.2013.01.071] |
| 2. (2019) Compounds for treatment of hypoproliferative disorders, |
| 3. (2020) 3-amino-4-(4-(4 (dimethylcarbamoyl) phenyl)-1,4-diazepan-1-yl) thieno [2,3-b] pyridine-2-carboxamide for use in cancer therapy and formulations comprising the same, |
Source
Source(2):