 |
| Ligand Name: MOL-168 |
| Ligand Type: peptide-like |
| Ligand ID: COVPDB51 |
PubChem:
444469
|
Synonym(s):
- chembl265317
- schembl8219607
- bdbm50076230
- (3s,6s,8ar)-6-amino-6-benzyl-5-oxo-octahydro-indolizine-3-carboxylic acid [(s)-1-(benzothiazole-2-carbonyl)-4-guanidino-butyl]-amide
- (3s,6s,8ar)-6-amino-n-((s)-1-(benzo[d]thiazol-2-yl)-5-guanidino-1-oxopentan-2-yl)-6-benzyl-5-oxo-octahydroindolizine-3-carboxamide
- [[[(4s,5s)-4-[[(3s,6s,8ar)-6-azanyl-5-oxo-6-(phenylmethyl)-1,2,3,7,8,8a-hexahydroindolizin-3-yl]carbonylamino]-5-(1,3-benzothiazol-2-yl)-5-hydroxy-pentyl]amino]-azanyl-methylidene]azanium
- 0ze
show 6 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL265317 |
| Canonical SMILES: NC(=N)NCCC[C@H](NC(=O)[C@@H]1CC[C@@H]2CC[C@](N)(Cc3ccccc3)C(=O)N12)C(=O)c1nc2ccccc2s1 |
| Standard InChI: InChI=1S/C29H35N7O3S/c30-28(31)33-16-6-10-21(24(37)26-35-20-9-4-5-11-23(20)40-26)34-25(38)22-13-12-19-14-15-29(32,27(39)36(19)22)17-18-7-2-1-3-8-18/h1-5,7-9,11,19,21-22H,6,10,12-17,32H2,(H,34,38)(H4,30,31,33)/t19-,21+,22+,29+/m1/s1 |
| Molecular Formula: C29H35N7O3S |
Mol. Weight: 561.2522 |
logP: 2.32067 |
| HBD: 5 | HBA: 7 |
| #Rotatable Bonds: 10 | TPSA: 167.29 |