ID: ALA3689507
Chembl Id: CHEMBL3689507
PubChem CID: 56832737
Max Phase: Preclinical
Molecular Formula: C25H29ClO8
Molecular Weight: 492.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@]12CO[C@](c3ccc(Cl)c(Cc4ccc(OCCOC5CC5)cc4)c3)(O1)[C@H](O)[C@@H](O)[C@@H]2O
Standard InChI: InChI=1S/C25H29ClO8/c26-20-8-3-17(25-23(30)21(28)22(29)24(13-27,34-25)14-33-25)12-16(20)11-15-1-4-18(5-2-15)31-9-10-32-19-6-7-19/h1-5,8,12,19,21-23,27-30H,6-7,9-11,13-14H2/t21-,22-,23+,24+,25+/m0/s1
Standard InChI Key: VCZVXZUEEYJYLC-UBCNIHEASA-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: 492.95 | Molecular Weight (Monoisotopic): 492.1551 | AlogP: 1.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 117.84 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.98 | CX Basic pKa: ┄ | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: 0.74 |
| 1. (2013) C-aryl glucoside derivatives, preparation process and pharmaceutical use thereof, |
Source(1):
