| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290726
Max Phase: Preclinical
Molecular Formula: C34H26N6O4S
Molecular Weight: 614.69
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)c3c(SCC(=O)N/N=C\c4ccccc4[N+](=O)[O-])ncnc32)cc1
Standard InChI: InChI=1S/C34H26N6O4S/c1-44-27-18-16-26(17-19-27)39-32(24-12-6-3-7-13-24)30(23-10-4-2-5-11-23)31-33(39)35-22-36-34(31)45-21-29(41)38-37-20-25-14-8-9-15-28(25)40(42)43/h2-20,22H,21H2,1H3,(H,38,41)/b37-20-
Standard InChI Key: IPAIRADVLXVFOG-CLHYIUPASA-N
Associated Targets(Human)
Panel NCI-60 (60 carcinoma cell lines) 1088 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: 614.69 | Molecular Weight (Monoisotopic): 614.1736 | AlogP: 6.91 | #Rotatable Bonds: 10 |
| Polar Surface Area: 124.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 3.73 | CX LogP: 7.12 | CX LogD: 7.12 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: -1.44 |
References
| 1. Marak BN, Dowarah J, Khiangte L, Singh VP.. (2020) A comprehensive insight on the recent development of Cyclic Dependent Kinase inhibitors as anticancer agents., 203 [PMID:32707525] [10.1016/j.ejmech.2020.112571] |
Source
Source(1):