| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3895430
Max Phase: Preclinical
Molecular Formula: C26H22N4O4
Molecular Weight: 454.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(Cc2ccc(Oc3ccccc3)cc2)c2nc(NCc3ccco3)cc(C(=O)O)c12
Standard InChI: InChI=1S/C26H22N4O4/c1-17-24-22(26(31)32)14-23(27-15-21-8-5-13-33-21)28-25(24)30(29-17)16-18-9-11-20(12-10-18)34-19-6-3-2-4-7-19/h2-14H,15-16H2,1H3,(H,27,28)(H,31,32)
Standard InChI Key: FQUXGDMDQZSGRD-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: 454.49 | Molecular Weight (Monoisotopic): 454.1641 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.41 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.26 | CX Basic pKa: 1.98 | CX LogP: 4.44 | CX LogD: 1.44 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.45 |
References
| 1. (2016) Small molecule inhibitors of MCL-1 and uses thereof, |
Source
Source(1):