| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3822610
Max Phase: Preclinical
Molecular Formula: C20H21N5O3S
Molecular Weight: 411.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)N2CCN(C)CC2)ccc1NC(=O)c1csc2cncnc12
Standard InChI: InChI=1S/C20H21N5O3S/c1-24-5-7-25(8-6-24)20(27)13-3-4-15(16(9-13)28-2)23-19(26)14-11-29-17-10-21-12-22-18(14)17/h3-4,9-12H,5-8H2,1-2H3,(H,23,26)
Standard InChI Key: IKFWNJULDLDZTG-UHFFFAOYSA-N
Associated Targets(Human)
Liver microsome 8277 Activities
Mitogen-activated protein kinase kinase kinase 7 1167 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 411.49 | Molecular Weight (Monoisotopic): 411.1365 | AlogP: 2.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.21 | CX Basic pKa: 6.83 | CX LogP: 1.39 | CX LogD: 1.29 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.71 | Np Likeness Score: -1.93 |
References
| 1. Muraoka T, Ide M, Morikami K, Irie M, Nakamura M, Miura T, Kamikawa T, Nishihara M, Kashiwagi H.. (2016) Discovery of a potent and highly selective transforming growth factor β receptor-associated kinase 1 (TAK1) inhibitor by structure based drug design (SBDD)., 24 (18): [PMID:27448772] [10.1016/j.bmc.2016.07.006] |
Source
Source(1):