| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4785659
Max Phase: Preclinical
Molecular Formula: C19H21F2N3O3
Molecular Weight: 377.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C19H21F2N3O3/c1-23(12-13-6-2-3-7-16(13)27-19(20)21)17(25)14-10-15(22-11-14)18(26)24-8-4-5-9-24/h2-3,6-7,10-11,19,22H,4-5,8-9,12H2,1H3
Standard InChI Key: AMLHHBXUGIBCKT-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: 377.39 | Molecular Weight (Monoisotopic): 377.1551 | AlogP: 3.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.18 | CX Basic pKa: | CX LogP: 2.47 | CX LogD: 2.47 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.84 | Np Likeness Score: -2.01 |
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):