1-Acetyl-β-carboline-3-carboxylic acid; Amide
AlkaPlorer ID: AK002310
Synonym: 1-Acetyl-9H-pyrido[3,4-b]indole-3-carboxamide, Stellarine A
IUPAC Name: 1-acetyl-9H-pyrido[3,4-b]indole-3-carboxamide
Structure
SMILES: CC(=O)C1=NC(C(N)=O)=CC2=C1NC1=CC=CC=C12
InChI: InChI=1S/C14H11N3O2/c1-7(18)12-13-9(6-11(17-12)14(15)19)8-4-2-3-5-10(8)16-13/h2-6,16H,1H3,(H2,15,19)
InChIKey: KIWBXNFOSSEZSM-UHFFFAOYSA-N
Reference
Revision of the Structure of Escholidine
PubChem CID: 50993701
CAS: 157341-07-6
LOTUS: LTS0101178
NPASS: NPC151635
COCONUT: CNP0141120
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|
Properties Information
Molecule Weight: 253.261
TPSA？: 88.84
MolLogP？: 2.0176
Number of H-Donors: 2
Number of H-Acceptors: 3
RingCount: 3
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | A549 | GI50 | 40000.0 | nM | 10.1016/j.bmc.2011.01.034 |
| Homo sapiens | DU-145 | GI50 | 40000.0 | nM | 10.1016/j.bmc.2011.01.034 |
| Homo sapiens | KB | GI50 | 40000.0 | nM | 10.1016/j.bmc.2011.01.034 |
| Mus musculus | RAW264.7 | IC50 | 19300.0 | nM | 10.1021/np1003627 |
| Mus musculus | RAW264.7 | Inhibition | 0.0 | % | 10.1016/j.bmc.2011.01.034 |
| Mus musculus | RAW264.7 | Inhibition | 95.0 | % | 10.1016/j.bmc.2011.01.034 |
| None | ADMET | TI | 21.0 | None | 10.1016/j.bmc.2011.01.034 |
| None | NON-PROTEIN TARGET | CC50 | 19800.0 | nM | 10.1016/j.bmc.2011.01.034 |
| None | NON-PROTEIN TARGET | EC50 | 920.0 | nM | 10.1016/j.bmc.2011.01.034 |
| None | NON-PROTEIN TARGET | GI50 | 40000.0 | nM | 10.1016/j.bmc.2011.01.034 |
| None | NON-PROTEIN TARGET | IC50 | 5820.0 | nM | 10.1016/j.bmc.2011.01.034 |
| None | NON-PROTEIN TARGET | IC50 | 14500.0 | nM | 10.1016/j.bmc.2011.01.034 |