ID: ALA2112800
Chembl Id: CHEMBL2112800
PubChem CID: 71449102
Max Phase: Preclinical
Molecular Formula: C11H19N2O14P3
Molecular Weight: 496.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@](C)(O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H19N2O14P3/c1-6-4-13(10(15)12-9(6)14)8-3-11(2,16)7(25-8)5-24-29(20,21)27-30(22,23)26-28(17,18)19/h4,7-8,16H,3,5H2,1-2H3,(H,20,21)(H,22,23)(H,12,14,15)(H2,17,18,19)/t7-,8-,11+/m1/s1
Standard InChI Key: XYPOBTJWAOKHMT-XLDPMVHQSA-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: 496.20 | Molecular Weight (Monoisotopic): 496.0049 | AlogP: -0.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 244.14 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -1.81 | CX LogD: -9.22 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: 1.06 |
| 1. Fedorov II, Kazmina EM, Novicov NA, Gurskaya GV, Bochkarev AV, Jasko MV, Victorova LS, Kukhanova MK, Balzarini J, De Clercq E.. (1992) 3'-C-branched 2'-deoxy-5-methyluridines: synthesis, enzyme inhibition, and antiviral properties., 35 (24): [PMID:1281882] [10.1021/jm00102a009] |
Source(1):
