| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Azacoccone E
ID: ALA5270272
Chembl Id: CHEMBL5270272
Max Phase: Preclinical
Molecular Formula: C13H15NO6
Molecular Weight: 281.26
Associated Items:
Names and Identifiers
Canonical SMILES: COC(=O)[C@H](C)N1Cc2c(O)c(O)c(O)c(C)c2C1=O
Standard InChI: InChI=1S/C13H15NO6/c1-5-8-7(10(16)11(17)9(5)15)4-14(12(8)18)6(2)13(19)20-3/h6,15-17H,4H2,1-3H3/t6-/m0/s1
Standard InChI Key: LEKZUYHQMFKATF-LURJTMIESA-N
Alternative Forms
Associated Targets(Human)
PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Calculated Properties
| Molecular Weight: 281.26 | Molecular Weight (Monoisotopic): 281.0899 | AlogP: 0.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.08 | CX Basic pKa: ┄ | CX LogP: 0.82 | CX LogD: 0.74 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.54 | Np Likeness Score: 0.70 |
References
| 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] |
Source
Source(1):