| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288183
Max Phase: Preclinical
Molecular Formula: C17H19NO5S
Molecular Weight: 349.41
Associated Items:
Representations
Canonical SMILES: CC(C)CN(c1ccc(C(=O)O)c(O)c1)S(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C17H19NO5S/c1-12(2)11-18(24(22,23)14-6-4-3-5-7-14)13-8-9-15(17(20)21)16(19)10-13/h3-10,12,19H,11H2,1-2H3,(H,20,21)
Standard InChI Key: RHLZHCSMFAJSQM-UHFFFAOYSA-N
Associated Targets(Human)
MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 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: 349.41 | Molecular Weight (Monoisotopic): 349.0984 | AlogP: 2.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 94.91 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: | CX LogP: 3.93 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -1.12 |
References
| 1. Chen L, Chauhan J, Yap JL, Goodis CC, Wilder PT, Fletcher S.. (2023) Discovery of N-sulfonylated aminosalicylic acids as dual MCL-1/BCL-xL inhibitors., 14 (1.0): [PMID:36760746] [10.1039/d2md00277a] |
Source
Source(1):