6-{[(3r,4r)-4-(2-{[(1s,2r)-2-(3-Fluorophenyl)cyclopropyl]amino}ethoxy)pyrrolidin-3-Yl]methyl}-4-Methylpyridin-2-Amine
AlkaPlorer ID: AK004685
Synonym: None
IUPAC Name: 6-[[(3R,4R)-4-[2-[[(1S,2R)-2-(3-fluorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine
Structure
SMILES: CC1=CC(=NC(=C1)N)C[C@@H]2CNC[C@@H]2OCCN[C@H]3C[C@@H]3C4=CC(=CC=C4)F
InChI: InChI=1S/C22H29FN4O/c1-14-7-18(27-22(24)8-14)10-16-12-25-13-21(16)28-6-5-26-20-11-19(20)15-3-2-4-17(23)9-15/h2-4,7-9,16,19-21,25-26H,5-6,10-13H2,1H3,(H2,24,27)/t16-,19-,20+,21+/m1/s1
InChIKey: OPKCBCPSRYBLIJ-DBOLQNLKSA-N
Reference
Isolation and structural elucidation of new saframycins Y3, Yd-1, Yd-2, Ad-1, Y2b and Y2b-d.
PubChem CID: 56951853
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 384.4990000000001
TPSA？: 72.2
MolLogP？: 2.4041200000000007
Number of H-Donors: 3
Number of H-Acceptors: 5
RingCount: 4
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Bos taurus | Nitric-oxide synthase, endothelial | Ki | 68000.0 | nM | 10.1016/j.bmc.2012.12.019 |
| Mus musculus | Nitric oxide synthase, inducible | Ki | 10200.0 | nM | 10.1016/j.bmc.2012.12.019 |
| Rattus norvegicus | Nitric-oxide synthase, brain | Ki | 46.0 | nM | 10.1016/j.bmc.2012.12.019 |
| None | Unchecked | Ratio Ki | 220.0 | None | 10.1016/j.bmc.2012.12.019 |
| None | Unchecked | Ratio Ki | 1500.0 | None | 10.1016/j.bmc.2012.12.019 |