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| Ligand Name: 2-[4-({2-[(2S,5R)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl}amino)-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB515 |
PubChem:
16049769
|
Synonym(s):
- abt-279
- 676559-83-4
- unii-l094vd806k
- abt 279
- l094vd806k
- 4-pyridinecarboxylic acid, 2-(4-((2-((2s,5r)-2-cyano-5-ethynyl-1-pyrrolidinyl)-2-oxoethyl)amino)-4-methyl-1-piperidinyl)-
- 2-[4-[[2-[(2s,5r)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-4-carboxylic acid
- schembl646974
- a-804693
- chembl386369
- bdbm12648
- dtxsid20217971
- zinc14950346
- q27282544
- (2s,5r)-5-ethynyl-1-{n-(4-methyl-1-(4-carboxy-pyridin-2-yl)-piperidin-4-yl)glycyl}pyrrolidine-2-carbonitrile
- 2-[4-{{2-(2s,5r)-2-cyano-5-ethynyl-1-pyrrolidinyl]-2-oxoethyl]amino]-4-methyl-1-piperidinyl]-4-pyridinecarboxylic acid
show 15 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL386369 |
| Canonical SMILES: CC1(CCN(CC1)c1cc(ccn1)C(O)=O)NCC(=O)N1[C@H](CC[C@H]1C#N)C#C |
| Standard InChI: InChI=1S/C21H25N5O3/c1-3-16-4-5-17(13-22)26(16)19(27)14-24-21(2)7-10-25(11-8-21)18-12-15(20(28)29)6-9-23-18/h1,6,9,12,16-17,24H,4-5,7-8,10-11,14H2,2H3,(H,28,29)/t16-,17-/m0/s1 |
| Molecular Formula: C21H25N5O3 |
Mol. Weight: 395.19574 |
logP: 1.24468 |
| HBD: 2 | HBA: 6 |
| #Rotatable Bonds: 5 | TPSA: 109.56 |