Compound U3B
Identifiers
- Canonical SMILES:
CN(C)[C@H]1[C@@H]2C[C@@H]3Cc4c(cc(CNCC(C)(C)C)c(O)c4C(=C3C(=O)[C@]2(O)C(=C(C(N)=O)C1=O)O)O)N(C)C
- InChi:
InChI=1S/C29H40N4O7/c1-28(2,3)12-31-11-14-10-17(32(4)5)15-8-13-9-16-21(33(6)7)24(36)20(27(30)39)26(38)29(16,40)25(37)18(13)23(35)19(15)22(14)34/h10,13,16,21,31,34-35,38,40H,8-9,11-12H2,1-7H3,(H2,30,39)/t13-,16-,21-,29-/m0/s1
- InChiKey:
VJYKVCURWJGLPG-IQZGDKDPSA-N
- SMARTS:
[#6]-[#7](-[#6])-[#6@H]1-[#6@@H]2-[#6]-[#6@@H]3-[#6]-[#6]4:[#6](:[#6]:[#6](-[#6]-[#7]-[#6]-[#6](-[#6])(-[#6])-[#6]):[#6](-[#8]):[#6]:4-[#6](=[#6]-3-[#6](=[#8])-[#6@]-2(-[#8])-[#6](=[#6](-[#6](-[#7])=[#8])-[#6]-1=[#8])-[#8])-[#8])-[#7](-[#6])-[#6]
Chemistry rules
| Lipinski's RO5 | Veber | Pfizer's 3/75 |
|---|---|---|
External links
54697325
CHEMBL1689772
RNA-SM complexes
Physicochemical filters
| Descriptor | Lipinski's RO5 | Veber | Pfizer's 3/75 | |
|---|---|---|---|---|
| Compliance | ||||
| MW | 556.29 g/mol | |||
| HBA | 10 | |||
| HBD | 6 | |||
| HBA + HBD | ||||
| AlogP | 1.17 | |||
| TPSA | 176.66 | |||
| RB | 6 |