SCS-C006954
12-amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one
Pathway: Alkaloids
Superclass: Histidine alkaloids
Class: Imidazole alkaloids
Chemical Structure
![Structure of 12-amino-4-bromo-5,8,11,13-tetrazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-7-one](/scsmarinenp/static/images/structures/SCS-C006954.png)
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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]c(Br)cc1-2
InChIKey:
KEIQPGDVLYNECO-UHFFFAOYSA-N
InChI:
InChI=1S/C10H8BrN5O/c11-7-1-4-5-2-14-10(12)15-6(5)3-13-9(17)8(4)16-7/h1-2,16H,3H2,(H,13,17)(H2,12,14,15)
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-C006954
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
No bioactivity data available for this compound.