| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5270153
Max Phase: Preclinical
Molecular Formula: C17H17N5O4S2
Molecular Weight: 419.49
Associated Items:
Representations
Canonical SMILES: Cc1cc(SC(=O)O)c(S(=O)(=O)Nc2n[nH]c(Nc3ccccc3)n2)cc1C
Standard InChI: InChI=1S/C17H17N5O4S2/c1-10-8-13(27-17(23)24)14(9-11(10)2)28(25,26)22-16-19-15(20-21-16)18-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,23,24)(H3,18,19,20,21,22)
Standard InChI Key: YLXNVZBSUVRRED-UHFFFAOYSA-N
Associated Targets(Human)
DNA polymerase beta 23632 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: 419.49 | Molecular Weight (Monoisotopic): 419.0722 | AlogP: 3.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 137.07 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.42 | CX Basic pKa: 1.26 | CX LogP: 4.46 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -1.46 |
References
| 1. Phull MS, Jadav SS, Gundla R, Mainkar PS.. (2021) A perspective on medicinal chemistry approaches towards adenomatous polyposis coli and Wnt signal based colorectal cancer inhibitors., 212 [PMID:33445154] [10.1016/j.ejmech.2020.113149] |
Source
Source(1):