ID: ALA5281871
Chembl Id: CHEMBL5281871
Max Phase: Preclinical
Molecular Formula: C16H16N4O
Molecular Weight: 280.33
Associated Items:
Canonical SMILES: NCc1ccc(Cn2ccc3cc(C(N)=O)cnc32)cc1
Standard InChI: InChI=1S/C16H16N4O/c17-8-11-1-3-12(4-2-11)10-20-6-5-13-7-14(15(18)21)9-19-16(13)20/h1-7,9H,8,10,17H2,(H2,18,21)
Standard InChI Key: MIOHMKDSCXKJEP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 280.33 | Molecular Weight (Monoisotopic): 280.1324 | AlogP: 1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.93 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.31 | CX LogP: 1.15 | CX LogD: -0.74 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.76 | Np Likeness Score: -1.10 |
| 1. Wilkinson AJ, Ooi N, Finlayson J, Lee VE, Lyth D, Maskew KS, Newman R, Orr D, Ansell K, Birchall K, Canning P, Coombs P, Fusani L, McIver E, Pisco J, Ireland PM, Jenkins C, Norville IH, Southern SJ, Cowan R, Hall G, Kettleborough C, Savage VJ, Cooper IR.. (2023) Evaluating the druggability of TrmD, a potential antibacterial target, through design and microbiological profiling of a series of potent TrmD inhibitors., 90 [PMID:37187252] [10.1016/j.bmcl.2023.129331] |
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