| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181191
Max Phase: Preclinical
Molecular Formula: C21H24N2O8
Molecular Weight: 432.43
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(C(=O)N2CCC(C(=O)O)CC2)cc(C(=O)N2CCC(C(=O)O)CC2)c1
Standard InChI: InChI=1S/C21H24N2O8/c24-17(22-5-1-12(2-6-22)19(26)27)14-9-15(11-16(10-14)21(30)31)18(25)23-7-3-13(4-8-23)20(28)29/h9-13H,1-8H2,(H,26,27)(H,28,29)(H,30,31)
Standard InChI Key: SIGCUWHNXAZAJZ-UHFFFAOYSA-N
Associated Targets(non-human)
Ribonuclease pancreatic 177 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: 432.43 | Molecular Weight (Monoisotopic): 432.1533 | AlogP: 1.26 | #Rotatable Bonds: 5 |
| Polar Surface Area: 152.52 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.07 | CX Basic pKa: | CX LogP: 0.37 | CX LogD: -9.70 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -0.50 |
References
| 1. Das A, Dasgupta S, Pathak T.. (2022) Crescent-shaped meta-substituted benzene derivatives as a new class of non-nucleoside ribonuclease A inhibitors., 71 [PMID:35944385] [10.1016/j.bmc.2022.116888] |
Source
Source(1):