| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199709
Max Phase: Preclinical
Molecular Formula: C24H8Cl4F6N2O10S2
Molecular Weight: 804.27
Associated Items:
Representations
Canonical SMILES: O=C1c2ccc(OS(=O)(=O)C(F)(F)F)cc2Oc2c(Cl)c(Cl)c(C(=O)c3ccc(OS(=O)(=O)C(F)(F)F)cc3O)n2-c2c1[nH]c(Cl)c2Cl
Standard InChI: InChI=1S/C24H8Cl4F6N2O10S2/c25-13-14(26)22-36(18(13)20(39)9-3-1-7(5-11(9)37)45-47(40,41)23(29,30)31)17-15(27)21(28)35-16(17)19(38)10-4-2-8(6-12(10)44-22)46-48(42,43)24(32,33)34/h1-6,35,37H
Standard InChI Key: DEPANVVLRIXCAI-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 |
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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: 804.27 | Molecular Weight (Monoisotopic): 801.8279 | AlogP: 7.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 171.06 | Molecular Species: ACID | HBA: 11 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.36 | CX Basic pKa: | CX LogP: 9.29 | CX LogD: 8.25 |
| Aromatic Rings: 4 | Heavy Atoms: 48 | QED Weighted: 0.08 | 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):