| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266814
Max Phase: Preclinical
Molecular Formula: C25H26ClNO6S
Molecular Weight: 504.00
Associated Items:
Representations
Canonical SMILES: Cc1cc(Oc2ccc(S(=O)(=O)N(CC(C)C)c3ccc(C(=O)O)c(O)c3)cc2)cc(C)c1Cl
Standard InChI: InChI=1S/C25H26ClNO6S/c1-15(2)14-27(18-5-10-22(25(29)30)23(28)13-18)34(31,32)21-8-6-19(7-9-21)33-20-11-16(3)24(26)17(4)12-20/h5-13,15,28H,14H2,1-4H3,(H,29,30)
Standard InChI Key: BQOXGDSIGCZKCK-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: 504.00 | Molecular Weight (Monoisotopic): 503.1169 | AlogP: 6.00 | #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: 3.20 | CX Basic pKa: | CX LogP: 7.06 | CX LogD: 3.62 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.98 |
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):