ID: ALA125998
Chembl Id: CHEMBL125998
Cas Number: 494196-00-8
PubChem CID: 44348300
Max Phase: Preclinical
Molecular Formula: C10H12O4
Molecular Weight: 196.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C/C=C/C1=C(CO)[C@@H](O)[C@@H]2O[C@@H]2C1=O
Standard InChI: InChI=1S/C10H12O4/c1-2-3-5-6(4-11)8(13)10-9(14-10)7(5)12/h2-3,8-11,13H,4H2,1H3/b3-2+/t8-,9-,10+/m1/s1
Standard InChI Key: LGPGKXQUEZSITB-IFCFAVMDSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 196.20 | Molecular Weight (Monoisotopic): 196.0736 | AlogP: -0.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 70.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.37 | CX Basic pKa: ┄ | CX LogP: -0.33 | CX LogD: -0.33 |
| Aromatic Rings: ┄ | Heavy Atoms: 14 | QED Weighted: 0.59 | Np Likeness Score: 2.74 |
| 1. Kakeya H, Miyake Y, Shoji M, Kishida S, Hayashi Y, Kataoka T, Osada H.. (2003) Novel non-peptide inhibitors targeting death receptor-mediated apoptosis., 13 (21): [PMID:14552771] [10.1016/j.bmcl.2003.08.003] |
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