| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4787363
Max Phase: Preclinical
Molecular Formula: C22H25N5O3
Molecular Weight: 407.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CNC(=O)CN(Cc1cccc2[nH]ccc12)C(=O)c1c[nH]c(C(=O)N2CCCC2)c1
Standard InChI: InChI=1S/C22H25N5O3/c1-23-20(28)14-27(13-15-5-4-6-18-17(15)7-8-24-18)21(29)16-11-19(25-12-16)22(30)26-9-2-3-10-26/h4-8,11-12,24-25H,2-3,9-10,13-14H2,1H3,(H,23,28)
Standard InChI Key: NUIKVPGGJNQGGQ-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: 407.47 | Molecular Weight (Monoisotopic): 407.1957 | AlogP: 2.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.30 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.58 | Np Likeness Score: -1.56 |
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):