| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3960997
Max Phase: Preclinical
Molecular Formula: C28H37ClO2S
Molecular Weight: 473.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1)C(SC(C)(C)C)C(CC(C)(C)C(=O)O)C2Cc1ccc(Cl)cc1
Standard InChI: InChI=1S/C28H37ClO2S/c1-17(2)19-10-13-21-22(14-18-8-11-20(29)12-9-18)24(16-28(6,7)26(30)31)25(23(21)15-19)32-27(3,4)5/h8-13,15,17,22,24-25H,14,16H2,1-7H3,(H,30,31)
Standard InChI Key: SYLBCYQWXLWMGW-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase kappa 8653 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: 473.12 | Molecular Weight (Monoisotopic): 472.2203 | AlogP: 8.49 | #Rotatable Bonds: 7 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.50 | CX Basic pKa: | CX LogP: 8.77 | CX LogD: 5.97 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: 0.22 |
References
| 1. Korzhnev DM, Hadden MK.. (2016) Targeting the Translesion Synthesis Pathway for the Development of Anti-Cancer Chemotherapeutics., 59 (20): [PMID:27362876] [10.1021/acs.jmedchem.6b00596] |
Source
Source(1):