SCS-C006450
2-(9-bromo-2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),5,8-trien-6-yl)-2-guanidinoacetic acid
Pathway: Amino acids and Peptides | Shikimates and Phenylpropanoids
Superclass: Small peptides
Class: Aminoacids
Chemical Structure
![Structure of 2-(9-bromo-2-oxo-3,10-diazabicyclo[5.3.0]deca-1(7),5,8-trien-6-yl)-2-guanidinoacetic acid](/scsmarinenp/static/images/structures/SCS-C006450.png)
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
Stylissa massa
(NA)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Axinellida
Family
Axinellidae
Genus
Stylissa
Species
Stylissa massa
South China Sea
DOI:
10.3390/md20070454
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
342.2 Da
Threshold ≤ 500
ALogP
-0.16
Threshold ≤ 5
H-Bond Donors
6
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
1 violation (HBD) — borderline drug-like
Chemical Properties
Molecular Formula:
C11H12BrN5O3
Molecular Weight:
342.1530 Da
SMILES:
N=C(N)NC(C(=O)O)C1=CCNC(=O)c2[nH]c(Br)cc21
InChIKey:
ZJDRCFLRLNHCLN-UHFFFAOYSA-N
InChI:
InChI=1S/C11H12BrN5O3/c12-6-3-5-4(8(10(19)20)17-11(13)14)1-2-15-9(18)7(5)16-6/h1,3,8,16H,2H2,(H,15,18)(H,19,20)(H4,13,14,17)
Calculated Properties
ALogP:
-0.160 lipophilicity
TPSA:
144.09 Ų polar surface area
H-Bond Donors:
6
H-Bond Acceptors:
3
Rotatable Bonds:
3
Ring Count:
2
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.1818 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006450
NPClassifier Pathway:
Amino acids and Peptides
Shikimates and Phenylpropanoids
NPClassifier Superclass:
Small peptides
NPClassifier Class:
Aminoacids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.