| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3926939
Max Phase: Preclinical
Molecular Formula: C22H19N3O3
Molecular Weight: 373.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C(=O)O)c2c(C)nn(Cc3ccc(Oc4ccccc4)cc3)c2n1
Standard InChI: InChI=1S/C22H19N3O3/c1-14-12-19(22(26)27)20-15(2)24-25(21(20)23-14)13-16-8-10-18(11-9-16)28-17-6-4-3-5-7-17/h3-12H,13H2,1-2H3,(H,26,27)
Standard InChI Key: MYMWHEACODUIMJ-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: 373.41 | Molecular Weight (Monoisotopic): 373.1426 | AlogP: 4.59 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.53 | CX Basic pKa: 1.93 | CX LogP: 3.56 | CX LogD: 0.34 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -1.38 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):