ID: ALA1765476
Chembl Id: CHEMBL1765476
PubChem CID: 53249054
Max Phase: Preclinical
Molecular Formula: C15H21N3O7
Molecular Weight: 355.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)C1CCN(C[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)CC1
Standard InChI: InChI=1S/C15H21N3O7/c19-10-3-6-18(15(24)16-10)13-12(21)11(20)9(25-13)7-17-4-1-8(2-5-17)14(22)23/h3,6,8-9,11-13,20-21H,1-2,4-5,7H2,(H,22,23)(H,16,19,24)/t9-,11-,12-,13-/m1/s1
Standard InChI Key: CYKFICWJXVSAQC-OJAKKHQRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 355.35 | Molecular Weight (Monoisotopic): 355.1380 | AlogP: -2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 145.09 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.63 | CX Basic pKa: 8.37 | CX LogP: -4.36 | CX LogD: -4.40 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: 0.38 |
| 1. Samanta A, Dasgupta S, Pathak T.. (2011) 5'-Modified pyrimidine nucleosides as inhibitors of ribonuclease A., 19 (7): [PMID:21420869] [10.1016/j.bmc.2010.08.059] |
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