| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181238
Max Phase: Preclinical
Molecular Formula: C20H14NO4+
Molecular Weight: 332.34
Associated Items:
Representations
Canonical SMILES: C[n+]1cc2cc3c(cc2c2ccc4cc5c(cc4c21)OCO5)OCO3
Standard InChI: InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1
Standard InChI Key: IUMDBPMWPHHBDU-UHFFFAOYSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
MCL1-BAK1 complex 39 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: Yes | 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: 332.34 | Molecular Weight (Monoisotopic): 332.0917 | AlogP: 3.43 | #Rotatable Bonds: 0 |
| Polar Surface Area: 40.80 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: -0.94 | CX LogD: -0.94 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.37 | Np Likeness Score: 0.81 |
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):