| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183172
Max Phase: Preclinical
Molecular Formula: C38H28Cl4N2O6S2
Molecular Weight: 814.60
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSc2ccc(C(=O)c3[nH]c(Cl)c(Cl)c3-n3cc(Cl)c(Cl)c3C(=O)c3ccc(SCc4ccc(OC)cc4)cc3O)c(O)c2)cc1
Standard InChI: InChI=1S/C38H28Cl4N2O6S2/c1-49-22-7-3-20(4-8-22)18-51-24-11-13-26(29(45)15-24)36(47)33-34(32(41)38(42)43-33)44-17-28(39)31(40)35(44)37(48)27-14-12-25(16-30(27)46)52-19-21-5-9-23(50-2)10-6-21/h3-17,43,45-46H,18-19H2,1-2H3
Standard InChI Key: UHISZKPHVCOZQM-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 |
|---|
Properties
| Molecular Weight: 814.60 | Molecular Weight (Monoisotopic): 812.0143 | AlogP: 10.89 | #Rotatable Bonds: 13 |
| Polar Surface Area: 113.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 11.78 | CX LogD: 10.81 |
| Aromatic Rings: 6 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: -0.25 |
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):