| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3908553
Max Phase: Preclinical
Molecular Formula: C25H19N3O3S
Molecular Weight: 441.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(-c3cccs3)cc(C(=O)O)c12
Standard InChI: InChI=1S/C25H19N3O3S/c1-16-23-20(25(29)30)14-21(22-8-5-13-32-22)26-24(23)28(27-16)15-17-9-11-19(12-10-17)31-18-6-3-2-4-7-18/h2-14H,15H2,1H3,(H,29,30)
Standard InChI Key: AOKJSDQDESVTNU-UHFFFAOYSA-N
Associated Targets(non-human)
Induced myeloid leukemia cell differentiation protein Mcl-1 homolog 108 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 441.51 | Molecular Weight (Monoisotopic): 441.1147 | AlogP: 6.01 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.52 | CX Basic pKa: 1.81 | CX LogP: 5.25 | CX LogD: 2.02 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.72 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):