 |
| Ligand Name:
(-)-7-[(6-CHLORO-2-NAPHTHALENYL)SULFONYL]TETRAHYDRO-8A-(METHOXYMETHYL)-1'-(4-PYRIDINYL)-SPIRO[5H-OXAZOLO[3,2-A]PYRAZINE-2(3H),4'-PIPERIDIN]-5-ONE |
| HET ID: XMA |
PubChem:
446331
|
| DrugBank: - |
ChEMBL: CHEMBL1236823 |
| Canonical SMILES: COC[C@]12CN(CC(=O)N2CC2(O1)CCN(CC2)c1ccncc1)S(=O)(=O)c1ccc2c(c1)ccc(c2)Cl |
| Standard InChI: InChI=1S/C27H29ClN4O5S/c1-36-19-27-18-31(38(34,35)24-5-3-20-14-22(28)4-2-21(20)15-24)16-25(33)32(27)17-26(37-27)8-12-30(13-9-26)23-6-10-29-11-7-23/h2-7,10-11,14-15H,8-9,12-13,16-19H2,1H3/t27-/m0/s1 |
| Molecular Formula: C27H29ClN4O5S |
Mol. Weight: 557.061 |
Heavy Atoms: 38 |
| Charge: 0 |
Is Chiral: True |
logP: 4.1548 |
| HBD: 0 |
HBA: 9 |
TPSA: 100.66 |
| #Bonds: 43 |
#Rotatable Bonds: 5 |
Shape Complexity: 0.4074074 |
| Stereocomplexity: 0.037037037 |
Ligand Type: Small Molecule |