Natural Product: NPC319114

Natural Product ID:  NPC319114
Common Name:   N'-Acetylspermine
IUPAC Name:   N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide
Synonyms:   N'-Acetylspermine
Molecular Formula:   C12H28N4O
Standard InCHIKey:  GUNURVWAJRRUAV-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)
Canonical SMILES:  NCCCNCCCCNCCCN=C(O)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO1797 Homo sapiens Species Hominidae Eukaryota urine PMID[3757213]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 > 100000 nM 14640556
NPT2 Others Unspecified Ki = 10000 nM 14640556
NPT137 Cell Line L1210 Mus musculus Activity = 24 % 14640556
NPT137 Cell Line L1210 Mus musculus Activity = 71 % 14640556
NPT137 Cell Line L1210 Mus musculus Activity = 111 % 14640556
NPT1856 Individual Protein Ornithine decarboxylase Mus musculus Activity = 25 % 14640556
NPT1882 Individual Protein S-adenosylmethionine decarboxylase 1 Mus musculus Activity = 86 % 14640556
NPT6032 Individual Protein Spermidine/spermine N(1)-acetyltransferase 1 Mus musculus Activity = 180 % 14640556
NPT610 Others Molecular identity unknown Ki = 180 nM 11738568
NPT82 Cell Line MDA-MB-231 Homo sapiens EC50 > 1000000 nM 11738568
NPT2 Others Unspecified Activity = 2809 nmol/min 19223636
NPT2 Others Unspecified Activity = 3037 nmol/min 19223636
NPT2 Others Unspecified Activity = 2447.5 nmol/min 19223636
NPT2 Others Unspecified Activity = 1536.3 nmol/min 19223636
NPT2 Others Unspecified Activity = 706 nmol/min 19223636

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC319114 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9737 High Similarity NPC321202
0.7895 Intermediate Similarity NPC328698
0.7368 Intermediate Similarity NPC95589
0.7037 Intermediate Similarity NPC216415
0.7037 Intermediate Similarity NPC476537
0.6842 Remote Similarity NPC193536
0.6842 Remote Similarity NPC152949
0.6842 Remote Similarity NPC270175
0.675 Remote Similarity NPC320889
0.6579 Remote Similarity NPC27675
0.6512 Remote Similarity NPC74599
0.6491 Remote Similarity NPC314510
0.6444 Remote Similarity NPC240230
0.5902 Remote Similarity NPC262615
0.587 Remote Similarity NPC326791
0.5849 Remote Similarity NPC110136
0.5686 Remote Similarity NPC297220
0.5682 Remote Similarity NPC328729
0.5652 Remote Similarity NPC69179
0.5625 Remote Similarity NPC250953
0.561 Remote Similarity NPC232311

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC319114 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.8095 Intermediate Similarity NPD9227 Discontinued
0.7368 Intermediate Similarity NPD401 Approved
0.7179 Intermediate Similarity NPD1156 Clinical (unspecified phase)
0.7021 Intermediate Similarity NPD1154 Phase 3
0.6607 Remote Similarity NPD1155 Discontinued
0.6591 Remote Similarity NPD2707 Clinical (unspecified phase)
0.6585 Remote Similarity NPD2276 Clinical (unspecified phase)
0.65 Remote Similarity NPD8613 Approved
0.6458 Remote Similarity NPD397 Phase 2
0.6304 Remote Similarity NPD2273 Clinical (unspecified phase)
0.62 Remote Similarity NPD399 Approved
0.62 Remote Similarity NPD398 Approved
0.62 Remote Similarity NPD400 Approved
0.6066 Remote Similarity NPD2703 Discontinued
0.6032 Remote Similarity NPD3213 Discontinued
0.6 Remote Similarity NPD9465 Approved
0.5957 Remote Similarity NPD1463 Clinical (unspecified phase)
0.5902 Remote Similarity NPD6438 Approved
0.5902 Remote Similarity NPD6437 Approved
0.575 Remote Similarity NPD9063 Approved
0.575 Remote Similarity NPD9064 Approved
0.5741 Remote Similarity NPD8815 Suspended
0.5714 Remote Similarity NPD9458 Approved
0.5692 Remote Similarity NPD2704 Phase 3
0.5692 Remote Similarity NPD2702 Phase 1
0.5682 Remote Similarity NPD8556 Phase 3
0.5652 Remote Similarity NPD9059 Approved
0.5606 Remote Similarity NPD5386 Phase 2

Structure

External Identifiers

PubChem CID   916
ChEMBL   CHEMBL131004
ZINC  

Physicochemical Properties

Molecular Weight:  244.23
ALogP:  -2.969
MLogP:  2.23
XLogP:  0.012
# Rotatable Bonds:  15
Polar Surface Area:  82.67
# H-Bond Aceptor:  5
# H-Bond Donor:  4
# Rings:  0
# Heavy Atoms:  17

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Similar NPs/Drugs