| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4795442
Max Phase: Preclinical
Molecular Formula: C21H25F2N5O4
Molecular Weight: 449.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
Standard InChI: InChI=1S/C21H25F2N5O4/c1-13(18(29)24-2)28(12-14-7-3-4-8-16(14)32-21(22)23)19(30)15-11-25-17(26-15)20(31)27-9-5-6-10-27/h3-4,7-8,11,13,21H,5-6,9-10,12H2,1-2H3,(H,24,29)(H,25,26)/t13-/m1/s1
Standard InChI Key: UEJPPFOPQURDKT-CYBMUJFWSA-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: 449.46 | Molecular Weight (Monoisotopic): 449.1875 | AlogP: 2.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.98 | CX Basic pKa: 0.04 | CX LogP: 1.58 | CX LogD: 1.58 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.42 |
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):