| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170330
Max Phase: Preclinical
Molecular Formula: C16H17NO4
Molecular Weight: 287.32
Associated Items:
Representations
Canonical SMILES: CC(C)COc1nc(Oc2ccccc2)ccc1C(=O)O
Standard InChI: InChI=1S/C16H17NO4/c1-11(2)10-20-15-13(16(18)19)8-9-14(17-15)21-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3,(H,18,19)
Standard InChI Key: JCNHZDPJQCVZKQ-UHFFFAOYSA-N
Associated Targets(Human)
MCL1-BAK1 complex 39 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: 287.32 | Molecular Weight (Monoisotopic): 287.1158 | AlogP: 3.61 | #Rotatable Bonds: 6 |
| Polar Surface Area: 68.65 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.47 | CX Basic pKa: 0.02 | CX LogP: 4.19 | CX LogD: 1.36 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.84 |
References
| 1. Negi A, Murphy PV.. (2021) Development of Mcl-1 inhibitors for cancer therapy., 210 [PMID:33333396] [10.1016/j.ejmech.2020.113038] |
Source
Source(1):