ID: ALA4066780
Chembl Id: CHEMBL4066780
PubChem CID: 137632271
Max Phase: Preclinical
Molecular Formula: C36H58O9
Molecular Weight: 634.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(CC[C@@H]4[C@@]5(C)CC[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@H]12
Standard InChI: InChI=1S/C36H58O9/c1-19(2)20-9-14-36(31(43)45-30-29(42)28(41)27(40)22(17-37)44-30)16-15-34(5)21(26(20)36)7-8-24-32(3)12-11-25(39)33(4,18-38)23(32)10-13-35(24,34)6/h20-30,37-42H,1,7-18H2,2-6H3/t20-,21?,22+,23+,24+,25-,26-,27+,28-,29+,30-,32-,33-,34+,35+,36-/m0/s1
Standard InChI Key: MWEWSPNXJWFDDQ-MZUIJEKJSA-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: 634.85 | Molecular Weight (Monoisotopic): 634.4081 | AlogP: 3.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 156.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.19 | CX Basic pKa: ┄ | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: ┄ | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: 2.84 |
| 1. Wang WW, Xu SH, Zhao YZ, Zhang C, Zhang YY, Yu BY, Zhang J.. (2017) Microbial hydroxylation and glycosylation of pentacyclic triterpenes as inhibitors on tissue factor procoagulant activity., 27 (4): [PMID:28109788] [10.1016/j.bmcl.2016.12.066] |
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