| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207001
Max Phase: Preclinical
Molecular Formula: C21H24ClNO5S
Molecular Weight: 437.95
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCCS(=O)(=O)N2CC(C(=O)O)Cc3ccccc32)cc(C)c1Cl
Standard InChI: InChI=1S/C21H24ClNO5S/c1-14-10-18(11-15(2)20(14)22)28-8-5-9-29(26,27)23-13-17(21(24)25)12-16-6-3-4-7-19(16)23/h3-4,6-7,10-11,17H,5,8-9,12-13H2,1-2H3,(H,24,25)
Standard InChI Key: DCTOTXILCQTUAQ-UHFFFAOYSA-N
Associated Targets(Human)
MCL1-BAK1 complex 39 Activities
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: 437.95 | Molecular Weight (Monoisotopic): 437.1064 | AlogP: 3.82 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.91 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.75 | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.07 |
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):