| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4779445
Max Phase: Preclinical
Molecular Formula: C21H26N4O4
Molecular Weight: 398.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)CN(Cc1ccccc1OC)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C21H26N4O4/c1-22-19(26)14-25(13-15-7-3-4-8-18(15)29-2)20(27)16-11-17(23-12-16)21(28)24-9-5-6-10-24/h3-4,7-8,11-12,23H,5-6,9-10,13-14H2,1-2H3,(H,22,26)
Standard InChI Key: VBILBCHRQRVZMG-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: 398.46 | Molecular Weight (Monoisotopic): 398.1954 | AlogP: 1.65 | #Rotatable Bonds: 7 |
| 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: 13.15 | CX Basic pKa: | CX LogP: 0.44 | CX LogD: 0.44 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.66 |
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):