SCS-C002177
N-(3-hydroxypropyl)-2-carboxamide Pyrrole
Pathway: Alkaloids
Chemical Structure
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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
Agelas aff. nemoechinata
(sponge)
Kingdom
Metazoa
Phylum
Porifera
Class
Demospongiae
Order
Agelasida
Family
Agelasidae
Genus
Agelas
Species
NA
Xisha Islands
Master's thesis, Ocean University of China / School of Medicine and Pharmacy, Ocean University of China, 2014.
Drug-likeness (Lipinski Ro5)
Molecular Weight
168.2 Da
Threshold ≤ 500
ALogP
0.13
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C8H12N2O2
Molecular Weight:
168.1960 Da
SMILES:
O=C(NCCCO)c1ccc[nH]1
InChIKey:
WRZNYMQTILRJNZ-UHFFFAOYSA-N
InChI:
InChI=1S/C8H12N2O2/c11-6-2-5-10-8(12)7-3-1-4-9-7/h1,3-4,9,11H,2,5-6H2,(H,10,12)
Calculated Properties
ALogP:
0.127 lipophilicity
TPSA:
65.12 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.3750 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002177
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
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 |
|---|---|---|---|---|
| Antitumor | inhibition_percent | HeLa | 5.58 % | — |
| Antitumor | — | P388 | 5.58 % | — |
| Antitumor | — | HL-60 | -12.97 % | — |
| Antitumor | — | K562 | 0.88 % | — |