| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4642561
Max Phase: Preclinical
Molecular Formula: C22H21N7O2S
Molecular Weight: 447.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(O)(C#Cc1ccc(N2CCOCC2)c(Nc2ncnc3[nH]ncc23)c1)c1nccs1
Standard InChI: InChI=1S/C22H21N7O2S/c1-22(30,21-23-6-11-32-21)5-4-15-2-3-18(29-7-9-31-10-8-29)17(12-15)27-19-16-13-26-28-20(16)25-14-24-19/h2-3,6,11-14,30H,7-10H2,1H3,(H2,24,25,26,27,28)
Standard InChI Key: UKYGMFYOEOQAMC-UHFFFAOYSA-N
Associated Targets(Human)
Mitogen-activated protein kinase kinase kinase 14 1412 Activities
Associated Targets(non-human)
J774 3120 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: 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: 447.52 | Molecular Weight (Monoisotopic): 447.1477 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 112.08 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.03 | CX Basic pKa: 2.90 | CX LogP: 2.47 | CX LogD: 2.46 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.41 | Np Likeness Score: -1.65 |
References
| 1. Zhu Y, Ma Y, Zu W, Song J, Wang H, Zhong Y, Li H, Zhang Y, Gao Q, Kong B, Xu J, Jiang F, Wang X, Li S, Liu C, Liu H, Lu T, Chen Y.. (2020) Identification of N-Phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine Derivatives as Novel, Potent, and Selective NF-κB Inducing Kinase (NIK) Inhibitors for the Treatment of Psoriasis., 63 (13): [PMID:32479083] [10.1021/acs.jmedchem.0c00055] |
Source
Source(1):