| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5086499
Max Phase: Preclinical
Molecular Formula: C27H30N8O3S2
Molecular Weight: 578.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc(SCc3ccc(C)cc3)nc(Sc3nnnn3CCN(C)C)c2C#N)cc(OC)c1OC
Standard InChI: InChI=1S/C27H30N8O3S2/c1-17-7-9-18(10-8-17)16-39-26-29-23(19-13-21(36-4)24(38-6)22(14-19)37-5)20(15-28)25(30-26)40-27-31-32-33-35(27)12-11-34(2)3/h7-10,13-14H,11-12,16H2,1-6H3
Standard InChI Key: USBIJGRHUNXDTM-UHFFFAOYSA-N
Associated Targets(Human)
DCN1-like protein 1 571 Activities
Associated Targets(non-human)
Fibroblast of cardiac tissue 19 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 578.72 | Molecular Weight (Monoisotopic): 578.1882 | AlogP: 4.34 | #Rotatable Bonds: 12 |
| Polar Surface Area: 124.10 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.33 | CX LogP: 5.77 | CX LogD: 4.79 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.13 | Np Likeness Score: -1.81 |
References
| 1. He ZX, An Q, Wei B, Zhou WJ, Wei BF, Gong YP, Zhang X, Gao G, Dong GJ, Huo JL, Zhang XH, Yang FF, Liu HM, Ma LY, Zhao W.. (2022) Discovery of Potent and Selective 2-(Benzylthio)pyrimidine-based DCN1-UBC12 Inhibitors for Anticardiac Fibrotic Effects., 65 (1.0): [PMID:34939411] [10.1021/acs.jmedchem.1c01207] |
Source
Source(1):