Compound J4H
Identifiers
- Canonical SMILES:
O=C1Nc2ccc3ccc(C[NH2+]Cc4ccc5ccc(NC(=O)OCCCNCCCO1)nc5n4)nc3n2
- InChi:
InChI=1S/C26H28N8O4/c35-25-33-21-9-5-17-3-7-19(29-23(17)31-21)15-28-16-20-8-4-18-6-10-22(32-24(18)30-20)34-26(36)38-14-2-12-27-11-1-13-37-25/h3-10,27-28H,1-2,11-16H2,(H,29,31,33,35)(H,30,32,34,36)/p+1
- InChiKey:
XPQLVLKMYDQLQU-UHFFFAOYSA-O
- SMARTS:
[#8]=[#6]1-[#7]-[#6]2:[#6]:[#6]:[#6]3:[#6]:[#6]:[#6](-[#6]-[#7+]-[#6]-[#6]4:[#6]:[#6]:[#6]5:[#6]:[#6]:[#6](-[#7]-[#6](=[#8])-[#8]-[#6]-[#6]-[#6]-[#7]-[#6]-[#6]-[#6]-[#8]-1):[#7]:[#6]:5:[#7]:4):[#7]:[#6]:3:[#7]:2
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
145946009
J4H
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 517.23 g/mol | |||
| HBA | 9 | |||
| HBD | 4 | |||
| HBA + HBD | ||||
| AlogP | 2.32 | |||
| TPSA | 156.86 | |||
| RB | 0 |