ID: ALA5278022
Chembl Id: CHEMBL5278022
Max Phase: Preclinical
Molecular Formula: C13H14N2O
Molecular Weight: 214.27
Associated Items:
Canonical SMILES: Cc1cncc(Cc2cccc(CO)c2)n1
Standard InChI: InChI=1S/C13H14N2O/c1-10-7-14-8-13(15-10)6-11-3-2-4-12(5-11)9-16/h2-5,7-8,16H,6,9H2,1H3
Standard InChI Key: LZZHXWJCZMLONQ-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: 214.27 | Molecular Weight (Monoisotopic): 214.1106 | AlogP: 1.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 46.01 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.27 | CX LogP: 0.87 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.85 | Np Likeness Score: -0.33 |
| 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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