| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5206371
Max Phase: Preclinical
Molecular Formula: C36H24Cl4N2O4S2
Molecular Weight: 754.54
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(SCc2ccccc2)cc1O)c1[nH]c(Cl)c(Cl)c1-n1cc(Cl)c(Cl)c1C(=O)c1ccc(SCc2ccccc2)cc1O
Standard InChI: InChI=1S/C36H24Cl4N2O4S2/c37-26-17-42(33(29(26)38)35(46)25-14-12-23(16-28(25)44)48-19-21-9-5-2-6-10-21)32-30(39)36(40)41-31(32)34(45)24-13-11-22(15-27(24)43)47-18-20-7-3-1-4-8-20/h1-17,41,43-44H,18-19H2
Standard InChI Key: FHNDKXBWAOURGW-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: 754.54 | Molecular Weight (Monoisotopic): 751.9932 | AlogP: 10.88 | #Rotatable Bonds: 11 |
| Polar Surface Area: 95.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.78 | CX Basic pKa: | CX LogP: 12.10 | CX LogD: 11.13 |
| Aromatic Rings: 6 | Heavy Atoms: 48 | QED Weighted: 0.09 | Np Likeness Score: -0.28 |
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):