ID: ALA4538224
Chembl Id: CHEMBL4538224
PubChem CID: 441037
Max Phase: Preclinical
Molecular Formula: C9H17NO8
Molecular Weight: 267.23
Molecule Type: Unknown
Associated Items:
Canonical SMILES: N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O
Standard InChI: InChI=1S/C9H17NO8/c10-5-3(12)1-9(17,8(15)16)18-7(5)6(14)4(13)2-11/h3-7,11-14,17H,1-2,10H2,(H,15,16)/t3-,4+,5+,6+,7+,9?/m0/s1
Standard InChI Key: CERZMXAJYMMUDR-QBTAGHCHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 267.23 | Molecular Weight (Monoisotopic): 267.0954 | AlogP: -4.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 173.70 | Molecular Species: ACID | HBA: 8 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.72 | CX Basic pKa: 8.25 | CX LogP: -5.65 | CX LogD: -5.70 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.27 | Np Likeness Score: 1.89 |
| 1. (2014) Fibcd1 for the prevention and treatment of diseases, |
Source(1):
