SCS-C003311
phidianidine A
Pathway: Alkaloids
Superclass: Ornithine alkaloids
Class: Polyamines
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
Phidiana militaris
(NA)
Kingdom
Metazoa
Phylum
Mollusca
Class
Gastropoda
Order
Nudibranchia
Family
Glaucidae
Genus
Phidiana
Species
Phidiana militaris
Hainan Island
DOI:
10.1021/ol200234r
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
420.3 Da
Threshold ≤ 500
ALogP
2.97
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H22BrN7O
Molecular Weight:
420.3150 Da
SMILES:
N=C(N)NCCCCCNc1noc(Cc2c[nH]c3cc(Br)ccc23)n1
InChIKey:
SSDJERJRAHRKGJ-UHFFFAOYSA-N
InChI:
InChI=1S/C17H22BrN7O/c18-12-4-5-13-11(10-23-14(13)9-12)8-15-24-17(25-26-15)22-7-3-1-2-6-21-16(19)20/h4-5,9-10,23H,1-3,6-8H2,(H,22,25)(H4,19,20,21)
Calculated Properties
ALogP:
2.970 lipophilicity
TPSA:
128.64 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
3
(3 aromatic)
Chiral Centers:
0
Fsp³:
0.3529 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003311
NPClassifier Pathway:
Alkaloids
NPClassifier Superclass:
Ornithine alkaloids
NPClassifier Class:
Polyamines
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.