Compound MQH
Identifiers
- Canonical SMILES:
COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N=C1NCC(=O)N2CC[C@@H](C)[C@H]2C(=O)N[C@@H](C(C)C)C(=O)N[C@H]1C(C)(C)C)C(C)(C)C)[C@@H](C)c3ccccc3)c4sccn4
- InChi:
InChI=1S/C42H62N8O7S/c1-23(2)30-36(53)49-33(41(5,6)7)35(44-22-28(51)50-19-17-24(3)32(50)38(55)46-30)48-34(42(8,9)10)39(56)47-31(25(4)26-15-13-12-14-16-26)37(54)45-27(21-29(52)57-11)40-43-18-20-58-40/h12-16,18,20,23-25,27,30-34H,17,19,21-22H2,1-11H3,(H,44,48)(H,45,54)(H,46,55)(H,47,56)(H,49,53)/t24-,25+,27-,30+,31+,32+,33-,34-/m1/s1
- InChiKey:
KSIZLOPUXFSFNR-XZNJZDOZSA-N
- SMARTS:
[#6]-[#8]-[#6](=[#8])-[#6]-[#6@@H](-[#7]-[#6](=[#8])-[#6@@H](-[#7]-[#6](=[#8])-[#6@@H](-[#7]=[#6]1-[#7]-[#6]-[#6](=[#8])-[#7]2-[#6]-[#6]-[#6@@H](-[#6])-[#6@H]-2-[#6](=[#8])-[#7]-[#6@@H](-[#6](-[#6])-[#6])-[#6](=[#8])-[#7]-[#6@H]-1-[#6](-[#6])(-[#6])-[#6])-[#6](-[#6])(-[#6])-[#6])-[#6@@H](-[#6])-[#6]1:[#6]:[#6]:[#6]:[#6]:[#6]:1)-[#6]1:[#16]:[#6]:[#6]:[#7]:1
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
25215756
CHEMBL1256112
MQH
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 822.45 g/mol | |||
| HBA | 10 | |||
| HBD | 5 | |||
| HBA + HBD | ||||
| AlogP | 3.48 | |||
| TPSA | 200.29 | |||
| RB | 11 |