| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283389
Max Phase: Preclinical
Molecular Formula: C28H24ClNO6S
Molecular Weight: 538.02
Associated Items:
Representations
Canonical SMILES: Cc1cc(Oc2ccc(S(=O)(=O)N(Cc3ccccc3)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
Standard InChI: InChI=1S/C28H24ClNO6S/c1-18-14-23(15-19(2)27(18)29)36-22-9-11-24(12-10-22)37(34,35)30(17-20-6-4-3-5-7-20)21-8-13-25(28(32)33)26(31)16-21/h3-16,31H,17H2,1-2H3,(H,32,33)
Standard InChI Key: MHWCKPSUVMUWFL-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 |
|---|
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: 538.02 | Molecular Weight (Monoisotopic): 537.1013 | AlogP: 6.55 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.14 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.19 | CX Basic pKa: | CX LogP: 7.54 | CX LogD: 4.10 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.03 |
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):