ID: ALA1765094
Chembl Id: CHEMBL1765094
PubChem CID: 53249055
Max Phase: Preclinical
Molecular Formula: C16H23N3O6
Molecular Weight: 353.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](CN3CCC(C(=O)O)CC3)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C16H23N3O6/c1-9-7-19(16(24)17-14(9)21)13-6-11(20)12(25-13)8-18-4-2-10(3-5-18)15(22)23/h7,10-13,20H,2-6,8H2,1H3,(H,22,23)(H,17,21,24)/t11-,12+,13+/m0/s1
Standard InChI Key: LQRKISITQOPNHW-YNEHKIRRSA-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: 353.38 | Molecular Weight (Monoisotopic): 353.1587 | AlogP: -0.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 124.86 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.82 | CX Basic pKa: 8.75 | CX LogP: -3.07 | CX LogD: -3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 0.05 |
| 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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