ID: ALA5202763
Chembl Id: CHEMBL5202763
PubChem CID: 168292962
Max Phase: Preclinical
Molecular Formula: C16H16N4O
Molecular Weight: 280.33
Associated Items:
Canonical SMILES: Cc1nc2c(C(N)=O)cnn2c(C)c1Cc1ccccc1
Standard InChI: InChI=1S/C16H16N4O/c1-10-13(8-12-6-4-3-5-7-12)11(2)20-16(19-10)14(9-18-20)15(17)21/h3-7,9H,8H2,1-2H3,(H2,17,21)
Standard InChI Key: AMSNOQDEGDGTON-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.28 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.36 | CX Basic pKa: 0.54 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.80 | Np Likeness Score: -1.67 |
| 1. Zhang G, Wang F, Li S, Cheng KW, Zhu Y, Huo R, Abdukirim E, Kang G, Chou TF.. (2022) Discovery of small-molecule inhibitors of RUVBL1/2 ATPase., 62 [PMID:35364523] [10.1016/j.bmc.2022.116726] |
Source(1):
