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| Ligand Name: (2R,4aR)-11-Chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-3-(prop-2-enoyl)-2,3,4,4a-tetrahydro-1H-pyrazino[1′,2′:4,5]pyrazino[2,3-c]quinolin-5(6H)-one |
| Ligand Type: non-polymer |
| Ligand ID: COVPDB1170 |
PubChem:
138678754
|
Synonym(s):
- kras g12c inhibitor 15
- chembl4461434
- schembl21050629
- gtpl10677
- bdbm50527057
- compound 25 [pmid: 32023060]
- hy-125873
- cs-0102607
- (2r,4ar)-11-chloro-9-fluoro-10-(2-fluoro-6-hydroxyphenyl)-2,6-dimethyl-3-(prop-2-enoyl)-2,3,4,4a-tetrahydro-1h-pyrazino[1',2':4,5]pyrazino[2,3-c]quinolin-5(6h)-one"]
show 8 synonym(s)
|
| DrugBank: - |
ChEMBL: CHEMBL4461434 |
| Canonical SMILES: C=CC(=O)N(C1)[C@H](C)CN([C@H]12)c3c(N(C2=O)C)cnc4c3cc(Cl)c(c4F)-c5c(O)cccc5F |
| Standard InChI: InChI=1S/C25H21ClF2N4O3/c1-4-19(34)31-11-17-25(35)30(3)16-9-29-23-13(24(16)32(17)10-12(31)2)8-14(26)20(22(23)28)21-15(27)6-5-7-18(21)33/h4-9,12,17,33H,1,10-11H2,2-3H3/t12-,17-/m1/s1 |
| Molecular Formula: C25H21ClF2N4O3 |
Mol. Weight: 498.127 |
logP: 4.1071 |
| HBD: 1 | HBA: 5 |
| #Rotatable Bonds: 2 | TPSA: 76.98 |