| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4875792
Max Phase: Preclinical
Molecular Formula: C18H24N4O4S2
Molecular Weight: 424.55
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1c(NC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2O)c(=S)c1=S
Standard InChI: InChI=1S/C18H24N4O4S2/c1-4-21(5-2)14-13(15(27)16(14)28)19-7-11-10(23)6-12(26-11)22-8-9(3)17(24)20-18(22)25/h8,10-12,19,23H,4-7H2,1-3H3,(H,20,24,25)/t10-,11+,12+/m0/s1
Standard InChI Key: BGGHJOZGFBDAKO-QJPTWQEYSA-N
Associated Targets(Human)
DNA cross-link repair 1A protein 19 Activities
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: 424.55 | Molecular Weight (Monoisotopic): 424.1239 | AlogP: 1.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 99.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.96 | CX Basic pKa: | CX LogP: 1.63 | CX LogD: 1.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.58 | Np Likeness Score: 0.03 |
References
| 1. Berney M, Doherty W, Jauslin WT, T Manoj M, Dürr EM, McGouran JF.. (2021) Synthesis and evaluation of squaramide and thiosquaramide inhibitors of the DNA repair enzyme SNM1A., 46 [PMID:34482229] [10.1016/j.bmc.2021.116369] |
Source
Source(1):