dotofide
AlkaPlorer ID: AK107697
Synonym: None
IUPAC Name: (E)-5-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methyl-N-[N-(3-methylbut-2-enoyl)carbamimidoyl]pent-2-enamide
Structure
SMILES: C=C1CCCC(C)(C)[C@@H]1CC/C(C)=C/C(O)=NC(=N)N=C(O)C=C(C)C
InChI: InChI=1S/C21H33N3O2/c1-14(2)12-18(25)23-20(22)24-19(26)13-15(3)9-10-17-16(4)8-7-11-21(17,5)6/h12-13,17H,4,7-11H2,1-3,5-6H3,(H3,22,23,24,25,26)/b15-13+/t17-/m1/s1
InChIKey: HINVIOJVCPFUJR-LCJXNMAOSA-N
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 359.51400000000007
TPSA？: 89.03000000000002
MolLogP？: 5.909370000000005
Number of H-Donors: 3
Number of H-Acceptors: 1
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 29400.0 | nM | 10.1021/acs.jnatprod.6b00941 |
| Homo sapiens | Hs 683 | GI50 | 18100.0 | nM | 10.1021/acs.jnatprod.6b00941 |
| Homo sapiens | MCF7 | GI50 | 28100.0 | nM | 10.1021/acs.jnatprod.6b00941 |
| Homo sapiens | SK-MEL-28 | GI50 | 60500.0 | nM | 10.1021/acs.jnatprod.6b00941 |
| Homo sapiens | U373 MG | GI50 | 28800.0 | nM | 10.1021/acs.jnatprod.6b00941 |
| Mus musculus | B16-F10 | GI50 | 9600.0 | nM | 10.1021/acs.jnatprod.6b00941 |