| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4792942
Max Phase: Preclinical
Molecular Formula: C22H26F2N4O4
Molecular Weight: 448.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1cc(C(=O)N2CCCC2)n(C)c1
Standard InChI: InChI=1S/C22H26F2N4O4/c1-25-19(29)14-28(13-15-7-3-4-8-18(15)32-22(23)24)20(30)16-11-17(26(2)12-16)21(31)27-9-5-6-10-27/h3-4,7-8,11-12,22H,5-6,9-10,13-14H2,1-2H3,(H,25,29)
Standard InChI Key: WGABHSGPOUMODL-UHFFFAOYSA-N
Associated Targets(Human)
TAK1/TAB1 257 Activities
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: 448.47 | Molecular Weight (Monoisotopic): 448.1922 | AlogP: 2.25 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.88 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -1.99 |
References
| 1. Veerman JJN,Bruseker YB,Damen E,Heijne EH,van Bruggen W,Hekking KFW,Winkel R,Hupp CD,Keefe AD,Liu J,Thomson HA,Zhang Y,Cuozzo JW,McRiner AJ,Mulvihill MJ,van Rijnsbergen P,Zech B,Renzetti LM,Babiss L,Müller G. (2021) Discovery of 2,4-1H-Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors., 12 (4.0): [PMID:33859795] [10.1021/acsmedchemlett.0c00547] |
Source
Source(1):