| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787765
Max Phase: Preclinical
Molecular Formula: C21H24F2N4O4
Molecular Weight: 434.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C21H24F2N4O4/c1-24-18(28)13-27(12-14-6-2-3-7-17(14)31-21(22)23)19(29)15-10-16(25-11-15)20(30)26-8-4-5-9-26/h2-3,6-7,10-11,21,25H,4-5,8-9,12-13H2,1H3,(H,24,28)
Standard InChI Key: ILRSLNRTWVODEU-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: 434.44 | Molecular Weight (Monoisotopic): 434.1766 | AlogP: 2.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.74 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.14 | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -2.02 |
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):