ID: ALA17377
Chembl Id: CHEMBL17377
Max Phase: Preclinical
Molecular Formula: C19H27O9P
Molecular Weight: 430.39
Molecule Type: Small molecule
Associated Items:
Synonyms: Fostriecin
Canonical SMILES: C[C@@](O)(/C=C/[C@H]1CC=CC(=O)O1)[C@@H](C[C@@H](O)/C=C\C=C/C=C/CO)OP(=O)(O)O
Standard InChI: InChI=1S/C19H27O9P/c1-19(23,12-11-16-9-7-10-18(22)27-16)17(28-29(24,25)26)14-15(21)8-5-3-2-4-6-13-20/h2-8,10-12,15-17,20-21,23H,9,13-14H2,1H3,(H2,24,25,26)/b3-2-,6-4+,8-5-,12-11+/t15-,16+,17+,19+/m0/s1
Standard InChI Key: ZMQRJWIYMXZORG-DSWNLJKISA-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: Small molecule | 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: 430.39 | Molecular Weight (Monoisotopic): 430.1393 | AlogP: 1.06 | #Rotatable Bonds: 11 |
| Polar Surface Area: 153.75 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.53 | CX Basic pKa: ┄ | CX LogP: 0.63 | CX LogD: -2.63 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.14 | Np Likeness Score: 2.44 |
| 1. Zhang Q, Fan Z, Zhang L, You Q, Wang L.. (2021) Strategies for Targeting Serine/Threonine Protein Phosphatases with Small Molecules in Cancer., 64 (13.0): [PMID:34156850] [10.1021/acs.jmedchem.1c00631] |
Source(1):
