ID: ALA4285497
Chembl Id: CHEMBL4285497
PubChem CID: 145992621
Max Phase: Preclinical
Molecular Formula: C22H26O10
Molecular Weight: 450.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C1C(=O)O[C@H]2[C@H]1[C@H](OC(=O)[C@]1(C)O[C@@H]1C)[C@@H](OC(C)=O)/C(C(=O)OC)=C\C[C@@]1(C)O[C@H]21
Standard InChI: InChI=1S/C22H26O10/c1-9-13-15(30-20(26)22(5)10(2)31-22)14(28-11(3)23)12(19(25)27-6)7-8-21(4)17(32-21)16(13)29-18(9)24/h7,10,13-17H,1,8H2,2-6H3/b12-7+/t10-,13-,14+,15+,16+,17-,21-,22-/m1/s1
Standard InChI Key: MSMKPBLXBIUDRN-QREMSCSFSA-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: 450.44 | Molecular Weight (Monoisotopic): 450.1526 | AlogP: 0.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 130.26 | Molecular Species: NEUTRAL | HBA: 10 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.53 | CX LogD: 1.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 32 | QED Weighted: 0.26 | Np Likeness Score: 2.97 |
| 1. Chibli LA, Schmidt TJ, Nonato MC, Calil FA, Da Costa FB.. (2018) Natural products as inhibitors of Leishmania major dihydroorotate dehydrogenase., 157 [PMID:30145372] [10.1016/j.ejmech.2018.08.033] |
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