| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205868
Max Phase: Preclinical
Molecular Formula: C26H14Cl4N2O8
Molecular Weight: 624.22
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C(=O)c2c(Cl)c(Cl)c3n2-c2c([nH]c(Cl)c2Cl)C(=O)c2ccc(C(=O)OC)cc2O3)c(O)c1
Standard InChI: InChI=1S/C26H14Cl4N2O8/c1-38-25(36)9-3-5-11(13(33)7-9)22(35)20-15(27)16(28)24-32(20)19-17(29)23(30)31-18(19)21(34)12-6-4-10(26(37)39-2)8-14(12)40-24/h3-8,31,33H,1-2H3
Standard InChI Key: HMVODBILZBCOFA-UHFFFAOYSA-N
Associated Targets(Human)
Induced myeloid leukemia cell differentiation protein Mcl-1/Bcl-2-like protein 11 104 Activities
Bcl-xL/Bcl-2-like protein 11 53 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: 624.22 | Molecular Weight (Monoisotopic): 621.9504 | AlogP: 6.27 | #Rotatable Bonds: 4 |
| Polar Surface Area: 136.92 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.73 | CX Basic pKa: | CX LogP: 6.87 | CX LogD: 6.13 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.18 | Np Likeness Score: 0.06 |
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):