| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5171545
Max Phase: Preclinical
Molecular Formula: C38H48N2O6
Molecular Weight: 594.75
Associated Items:
Representations
Canonical SMILES: CC(C)Cc1cc(-c2ccc(-c3ccc(OCC(=O)O)cc3CC(C)C)cc2Cc2ccccc2)ccc1OCCC(=O)O.N.N
Standard InChI: InChI=1S/C38H42O6.2H3N/c1-25(2)18-30-23-33(44-24-38(41)42)12-14-35(30)28-10-13-34(31(21-28)20-27-8-6-5-7-9-27)29-11-15-36(43-17-16-37(39)40)32(22-29)19-26(3)4;;/h5-15,21-23,25-26H,16-20,24H2,1-4H3,(H,39,40)(H,41,42);2*1H3
Standard InChI Key: OTYMWNLRPGCALT-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 594.75 | Molecular Weight (Monoisotopic): 594.2981 | AlogP: 8.33 | #Rotatable Bonds: 15 |
| Polar Surface Area: 93.06 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 9.62 | CX LogD: 3.75 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: 0.02 |
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):