N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-({2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}sulfanyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Chemical Structure Depiction of
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-({2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}sulfanyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-({2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}sulfanyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide
Compound characteristics
| Compound ID: | K284-5859 |
| Compound Name: | N-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[6-({2-[(5-methyl-1H-pyrazol-3-yl)amino]-2-oxoethyl}sulfanyl)-8-oxo-2H-[1,3]dioxolo[4,5-g]quinazolin-7(8H)-yl]methyl}benzamide |
| Molecular Weight: | 626.65 |
| Molecular Formula: | C31 H26 N6 O7 S |
| Smiles: | Cc1cc(NC(CSC2=Nc3cc4c(cc3C(N2Cc2ccc(cc2)C(NCc2ccc3c(c2)OCO3)=O)=O)OCO4)=O)n[nH]1 |
| Stereo: | ACHIRAL |
| logP: | 4.1154 |
| logD: | 4.1136 |
| logSw: | -4.2681 |
| Hydrogen bond acceptors count: | 13 |
| Hydrogen bond donors count: | 3 |
| Polar surface area: | 130.699 |
| InChI Key: | VRFFYTDTZQVBLV-UHFFFAOYSA-N |