| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485914
Max Phase: Preclinical
Molecular Formula: C25H24N8O6
Molecular Weight: 532.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2CCn1cc(CO[C@H]2Cc3c(O)cc(O)cc3O[C@@H]2c2ccc(O)c(O)c2)nn1
Standard InChI: InChI=1S/C25H24N8O6/c26-24-22-25(28-11-27-24)32(12-29-22)3-4-33-9-14(30-31-33)10-38-21-8-16-18(36)6-15(34)7-20(16)39-23(21)13-1-2-17(35)19(37)5-13/h1-2,5-7,9,11-12,21,23,34-37H,3-4,8,10H2,(H2,26,27,28)/t21-,23+/m0/s1
Standard InChI Key: JOCMPDOPUFZEHZ-JTHBVZDNSA-N
Associated Targets(Human)
Ribonuclease pancreatic 45 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: 532.52 | Molecular Weight (Monoisotopic): 532.1819 | AlogP: 1.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 199.71 | Molecular Species: NEUTRAL | HBA: 14 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.00 | CX Basic pKa: 4.74 | CX LogP: 1.81 | CX LogD: 1.80 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.19 | Np Likeness Score: 0.45 |
References
| 1. Roy B, Dutta S, Choudhary A, Basak A, Dasgupta S.. (2008) Design, synthesis and RNase A inhibition activity of catechin and epicatechin and nucleobase chimeric molecules., 18 (20): [PMID:18829315] [10.1016/j.bmcl.2008.09.051] |
Source
Source(1):