ID: ALA5275733
Chembl Id: CHEMBL5275733
Max Phase: Preclinical
Molecular Formula: C11H11N3O
Molecular Weight: 201.23
Associated Items:
Canonical SMILES: Cc1cncc(Oc2cccc(N)c2)n1
Standard InChI: InChI=1S/C11H11N3O/c1-8-6-13-7-11(14-8)15-10-4-2-3-9(12)5-10/h2-7H,12H2,1H3
Standard InChI Key: ZFDWDKWQAXTCSU-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: 201.23 | Molecular Weight (Monoisotopic): 201.0902 | AlogP: 2.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.47 | CX LogP: 0.94 | CX LogD: 0.94 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.76 | Np Likeness Score: -1.17 |
| 1. Zhao JY, Feng KR, Wang F, Zhang JW, Cheng JF, Lin GQ, Gao D, Tian P.. (2021) A retrospective overview of PHGDH and its inhibitors for regulating cancer metabolism., 217 [PMID:33756126] [10.1016/j.ejmech.2021.113379] |
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