SCS-C006940
3-bromopyrrole-ε-lactam 10
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Phakellia fusca
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Phakellia
Species
Phakellia fusca
South China Sea
DOI:
10.1016/j.phytochem.2024.114250
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
294.1 Da
Threshold ≤ 500
ALogP
1.06
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H8BrN5O
Molecular Weight:
294.1120 Da
SMILES:
Nc1ncc2c(n1)CNC(=O)c1[nH]cc(Br)c1-2
InChIKey:
AYBAJNOVTVNVBF-UHFFFAOYSA-N
InChI:
InChI=1S/C10H8BrN5O/c11-5-2-13-8-7(5)4-1-15-10(12)16-6(4)3-14-9(8)17/h1-2,13H,3H2,(H,14,17)(H2,12,15,16)
Calculated Properties
ALogP:
1.060 lipophilicity
TPSA:
96.69 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
0
Ring Count:
3
(2 aromatic)
Chiral Centers:
0
Fsp³:
0.1000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006940
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Histidine alkaloids
NPClassifier Class:
Imidazole alkaloids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Anti-inflammatory | inhibition | IL-6 production | — Structured numeric value is not available in this record; see the primary reference. | 10.1016/j.phytochem.2024.114250 Phytochemistry |