N-Deacetylkuanoniamine D; N2'-Propanoyl
AlkaPlorer ID: AK043153
Synonym: Kuanoniamine C, Dercitamide
IUPAC Name: N-[2-(4-thia-6,9,19-triazapentacyclo[10.7.1.03,7.08,20.013,18]icosa-1,3(7),5,8,10,12(20),13,15,17-nonaen-2-yl)ethyl]propanamide
Structure
SMILES: CCC(O)=NCCC1=C2NC3=CC=CC=C3C3=CC=NC(=C32)C2=C1SC=N2
InChI: InChI=1S/C21H18N4OS/c1-2-16(26)22-9-8-14-18-17-13(12-5-3-4-6-15(12)25-18)7-10-23-19(17)20-21(14)27-11-24-20/h3-7,10-11,25H,2,8-9H2,1H3,(H,22,26)
InChIKey: OHRPKUDJMIHDKF-UHFFFAOYSA-N
Reference
PubChem CID: 397485
CAS: 133401-12-4
LOTUS: LTS0149389
NPASS: NPC149014
COCONUT: CNP0319624
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Stelletta | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
| None | Cystodytes | Polycitoridae | Aplousobranchia | Ascidiacea | Chordata | Metazoa | Eukaryota |
| None | Stelletta | Ancorinidae | Tetractinellida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 374.4690000000001
TPSA？: 70.4
MolLogP？: 5.477500000000004
Number of H-Donors: 2
Number of H-Acceptors: 5
RingCount: 5
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Artemia salina | Artemia salina | LC50 | 37.0 | ug.mL-1 | 10.1021/np9702704 |
| Bacillus subtilis | Bacillus subtilis | Activity | nan | None | 10.1021/np9702704 |
| Cladosporium cucumerinum | Cladosporium cucumerinum | Activity | nan | None | 10.1021/np9702704 |
| Escherichia coli | Escherichia coli | Activity | nan | None | 10.1021/np9702704 |
| Homo sapiens | 786-0 | GI50 | 790.68 | nM | None |
| Homo sapiens | A498 | GI50 | 988.55 | nM | None |
| Homo sapiens | A549 | GI50 | 770.9 | nM | None |
| Homo sapiens | ACHN | GI50 | 583.45 | nM | None |
| Homo sapiens | BT-549 | GI50 | 2691.53 | nM | None |
| Homo sapiens | CAKI-1 | GI50 | 5741.16 | nM | None |
| Homo sapiens | CCRF-CEM | GI50 | 2857.59 | nM | None |
| Homo sapiens | COLO 205 | GI50 | 1448.77 | nM | None |
| Homo sapiens | DU-145 | GI50 | 602.56 | nM | None |
| Homo sapiens | EKVX | GI50 | 5223.96 | nM | None |
| Homo sapiens | HCC 2998 | GI50 | 691.83 | nM | None |
| Homo sapiens | HCT-116 | GI50 | 582.1 | nM | None |
| Homo sapiens | HCT-15 | GI50 | 2506.11 | nM | None |
| Homo sapiens | HeLa | IC50 | 5.1 | ug.mL-1 | 10.1021/np9702704 |
| Homo sapiens | HL-60 | GI50 | 845.28 | nM | None |
| Homo sapiens | HOP-62 | GI50 | 2944.42 | nM | None |
| Homo sapiens | HOP-92 | GI50 | 5741.16 | nM | None |
| Homo sapiens | Hs-578T | GI50 | 368.13 | nM | None |
| Homo sapiens | HT-29 | GI50 | 540.75 | nM | None |
| Homo sapiens | IGROV-1 | GI50 | 2805.43 | nM | None |
| Homo sapiens | K562 | GI50 | 1531.09 | nM | None |
| Homo sapiens | KM12 | GI50 | 2333.46 | nM | None |
| Homo sapiens | LOX IMVI | GI50 | 1049.54 | nM | None |
| Homo sapiens | M14 | GI50 | 2728.98 | nM | None |
| Homo sapiens | Malme-3M | GI50 | 2624.22 | nM | None |
| Homo sapiens | MCF7 | GI50 | 22.34 | nM | None |
| Homo sapiens | MDA-MB-231 | GI50 | 4017.91 | nM | None |
| Homo sapiens | MDA-MB-435 | GI50 | 2259.44 | nM | None |
| Homo sapiens | MDA-N | GI50 | 324.34 | nM | None |
| Homo sapiens | MOLT-4 | GI50 | 1396.37 | nM | None |
| Homo sapiens | MONO-MAC-6 | IC50 | 1.2 | ug.mL-1 | 10.1021/np9702704 |
| Homo sapiens | NCI/ADR-RES | GI50 | 4988.84 | nM | None |
| Homo sapiens | NCI-H226 | GI50 | 909.91 | nM | None |
| Homo sapiens | NCI-H23 | GI50 | 1923.09 | nM | None |
| Homo sapiens | NCI-H322M | GI50 | 1374.04 | nM | None |
| Homo sapiens | NCI-H460 | GI50 | 1161.45 | nM | None |
| Homo sapiens | NCI-H522 | GI50 | 2624.22 | nM | None |
| Homo sapiens | OVCAR-3 | GI50 | 10519.62 | nM | None |
| Homo sapiens | OVCAR-4 | GI50 | 30408.85 | nM | None |
| Homo sapiens | OVCAR-5 | GI50 | 8165.82 | nM | None |
| Homo sapiens | OVCAR-8 | GI50 | 3280.95 | nM | None |
| Homo sapiens | PC-3 | GI50 | 1412.54 | nM | None |
| Homo sapiens | RPMI-8226 | GI50 | 400.87 | nM | None |
| Homo sapiens | RXF 393 | GI50 | 4159.11 | nM | None |
| Homo sapiens | SF-268 | GI50 | 1448.77 | nM | None |
| Homo sapiens | SF-295 | GI50 | 1119.44 | nM | None |
| Homo sapiens | SF-539 | GI50 | 1064.14 | nM | None |
| Homo sapiens | SK-MEL-2 | GI50 | 43151.91 | nM | None |
| Homo sapiens | SK-MEL-28 | GI50 | 2558.59 | nM | None |
| Homo sapiens | SK-MEL-5 | GI50 | 2722.7 | nM | None |
| Homo sapiens | SK-OV-3 | GI50 | 12218.0 | nM | None |
| Homo sapiens | SN12C | GI50 | 724.44 | nM | None |
| Homo sapiens | SNB-19 | GI50 | 4355.12 | nM | None |
| Homo sapiens | SNB-75 | GI50 | 6886.52 | nM | None |
| Homo sapiens | SW-620 | GI50 | 1183.04 | nM | None |
| Homo sapiens | T47D | GI50 | 6745.28 | nM | None |
| Homo sapiens | TK-10 | GI50 | 6324.12 | nM | None |
| Homo sapiens | U-251 | GI50 | 1406.05 | nM | None |
| Homo sapiens | UACC-257 | GI50 | 5997.91 | nM | None |
| Homo sapiens | UACC-62 | GI50 | 1625.55 | nM | None |
| Homo sapiens | UO-31 | GI50 | 529.66 | nM | None |
| Rattus norvegicus | Adenosine A1 receptor | Activity | 34.0 | % | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A1 receptor | Ki | nan | None | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A2a receptor | Activity | 43.0 | % | 10.1021/np9702704 |
| Rattus norvegicus | Adenosine A2a receptor | Ki | nan | None | 10.1021/np9702704 |
| Spodoptera littoralis | Spodoptera littoralis | LC50 | 156.0 | ppm | 10.1021/np9702704 |
| None | Unchecked | Activity | 39.0 | % | 10.1021/np9702704 |
| None | Unchecked | Activity | nan | None | 10.1021/np9702704 |