| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5176347
Max Phase: Preclinical
Molecular Formula: C30H24Cl4N2O8S2
Molecular Weight: 746.47
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CSc1ccc(C(=O)c2[nH]c(Cl)c(Cl)c2-n2cc(Cl)c(Cl)c2C(=O)c2ccc(SCC(=O)OCC)cc2O)c(O)c1
Standard InChI: InChI=1S/C30H24Cl4N2O8S2/c1-3-43-21(39)12-45-14-5-7-16(19(37)9-14)28(41)25-26(24(33)30(34)35-25)36-11-18(31)23(32)27(36)29(42)17-8-6-15(10-20(17)38)46-13-22(40)44-4-2/h5-11,35,37-38H,3-4,12-13H2,1-2H3
Standard InChI Key: DFLDAFMKDDKDPH-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/Bcl-2-like protein 11 53 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 |
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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 |
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Properties
| Molecular Weight: 746.47 | Molecular Weight (Monoisotopic): 743.9728 | AlogP: 7.60 | #Rotatable Bonds: 13 |
| Polar Surface Area: 147.92 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 3 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.77 | CX Basic pKa: | CX LogP: 8.19 | CX LogD: 7.21 |
| Aromatic Rings: 4 | Heavy Atoms: 46 | QED Weighted: 0.07 | Np Likeness Score: -0.24 |
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):