| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266119
Max Phase: Preclinical
Molecular Formula: C36H32N6O2S
Molecular Weight: 612.76
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(-c3ccccc3)c(-c3ccccc3)c3c(SCC(=O)N/N=C\c4ccc(N(C)C)cc4)ncnc32)cc1
Standard InChI: InChI=1S/C36H32N6O2S/c1-41(2)28-16-14-25(15-17-28)22-39-40-31(43)23-45-36-33-32(26-10-6-4-7-11-26)34(27-12-8-5-9-13-27)42(35(33)37-24-38-36)29-18-20-30(44-3)21-19-29/h4-22,24H,23H2,1-3H3,(H,40,43)/b39-22-
Standard InChI Key: DUGUWZJAIUIEFI-PQKVGRGHSA-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: 612.76 | Molecular Weight (Monoisotopic): 612.2307 | AlogP: 7.07 | #Rotatable Bonds: 10 |
| Polar Surface Area: 84.64 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 4.36 | CX LogP: 7.28 | CX LogD: 7.28 |
| Aromatic Rings: 6 | Heavy Atoms: 45 | QED Weighted: 0.08 | Np Likeness Score: -1.37 |
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):