| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181796
Max Phase: Preclinical
Molecular Formula: C19H19Cl2NO3
Molecular Weight: 380.27
Associated Items:
Representations
Canonical SMILES: CC(C)CN1CC(c2ccc(Cl)cc2Cl)Oc2ccc(C(=O)O)cc21
Standard InChI: InChI=1S/C19H19Cl2NO3/c1-11(2)9-22-10-18(14-5-4-13(20)8-15(14)21)25-17-6-3-12(19(23)24)7-16(17)22/h3-8,11,18H,9-10H2,1-2H3,(H,23,24)
Standard InChI Key: MJRWHAZXYGFMKD-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 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: 380.27 | Molecular Weight (Monoisotopic): 379.0742 | AlogP: 5.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.77 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.03 | CX Basic pKa: 1.29 | CX LogP: 5.65 | CX LogD: 3.30 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: -0.56 |
References
| 1. Li K.. (2021) Interdiction at a protein-protein interface: MCL-1 inhibitors for oncology., 32 [PMID:33253879] [10.1016/j.bmcl.2020.127717] |
| 2. Wan Y, Fang G, Chen H, Deng X, Tang Z.. (2021) Sulfonamide derivatives as potential anti-cancer agents and their SARs elucidation., 226 [PMID:34530384] [10.1016/j.ejmech.2021.113837] |
Source
Source(1):