| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5193670
Max Phase: Preclinical
Molecular Formula: C37H36O7
Molecular Weight: 592.69
Associated Items:
Representations
Canonical SMILES: CC1=C[C@@H](/C=C(\C)c2ccc(C(=O)O)cc2)[C@]2(C(=O)O)C=C[C@@H](CCOC(=O)c3ccc(Oc4ccccc4)cc3)C[C@@H]2C1
Standard InChI: InChI=1S/C37H36O7/c1-24-20-30(22-25(2)27-8-10-28(11-9-27)34(38)39)37(36(41)42)18-16-26(23-31(37)21-24)17-19-43-35(40)29-12-14-33(15-13-29)44-32-6-4-3-5-7-32/h3-16,18,20,22,26,30-31H,17,19,21,23H2,1-2H3,(H,38,39)(H,41,42)/b25-22+/t26-,30-,31-,37+/m0/s1
Standard InChI Key: HFBKSWPPVBSQLX-GKMMCAHDSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 592.69 | Molecular Weight (Monoisotopic): 592.2461 | AlogP: 8.06 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.13 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 7.96 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.18 | Np Likeness Score: 0.87 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):