Natural Product: NPC152949

Natural Product ID:  NPC152949
Common Name:   N'-(4-Aminobutyl)Butane-1,4-Diamine
IUPAC Name:   N'-(4-aminobutyl)butane-1,4-diamine
Synonyms:  
Molecular Formula:   C8H21N3
Standard InCHIKey:  UODZHRGDSPLRMD-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2
Canonical SMILES:  NCCCCNCCCCN
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
NPO17691 Santalum album Species Santalaceae Eukaryota TCM_Taiwan*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1879 Individual Protein Deoxyhypusine synthase Rattus norvegicus IC50 = 556000 nM 7636868
NPT2 Others Unspecified Ki = 2300 nM 12801231
NPT396 Cell Line T47D Homo sapiens Ki = 2700 nM 12951106
NPT137 Cell Line L1210 Mus musculus IC50 > 100000 nM 9154970
NPT137 Cell Line L1210 Mus musculus IC50 = 3000 nM 9154970
NPT610 Others Molecular identity unknown Ki = 3400 nM 9154970

  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 NPC152949 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
0.9286 High Similarity NPC95589
0.9259 High Similarity NPC193536
0.9259 High Similarity NPC270175
0.8966 High Similarity NPC320889
0.8889 High Similarity NPC27675
0.7931 Intermediate Similarity NPC232311
0.7879 Intermediate Similarity NPC74599
0.7429 Intermediate Similarity NPC326791
0.7419 Intermediate Similarity NPC21157
0.7407 Intermediate Similarity NPC119368
0.7308 Intermediate Similarity NPC309330
0.7308 Intermediate Similarity NPC28081
0.7222 Intermediate Similarity NPC240230
0.7027 Intermediate Similarity NPC321202
0.6944 Remote Similarity NPC473035
0.6842 Remote Similarity NPC319114
0.6786 Remote Similarity NPC306277
0.6757 Remote Similarity NPC167301
0.6667 Remote Similarity NPC27869
0.6571 Remote Similarity NPC163099
0.6486 Remote Similarity NPC270319
0.641 Remote Similarity NPC15231
0.6389 Remote Similarity NPC203203
0.6296 Remote Similarity NPC309715
0.625 Remote Similarity NPC313882
0.6071 Remote Similarity NPC258096
0.6 Remote Similarity NPC83032
0.6 Remote Similarity NPC125872
0.5667 Remote Similarity NPC318947

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC152949 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
0.9286 High Similarity NPD401 Approved
0.8333 Intermediate Similarity NPD1156 Clinical (unspecified phase)
0.8065 Intermediate Similarity NPD2276 Clinical (unspecified phase)
0.7931 Intermediate Similarity NPD9465 Approved
0.7586 Intermediate Similarity NPD9063 Approved
0.7586 Intermediate Similarity NPD9064 Approved
0.7429 Intermediate Similarity NPD2707 Clinical (unspecified phase)
0.7308 Intermediate Similarity NPD8560 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD2273 Clinical (unspecified phase)
0.6774 Remote Similarity NPD8544 Approved
0.6579 Remote Similarity NPD1463 Clinical (unspecified phase)
0.641 Remote Similarity NPD9227 Discontinued
0.625 Remote Similarity NPD9458 Approved
0.6216 Remote Similarity NPD9059 Approved
0.5926 Remote Similarity NPD7383 Phase 3
0.5854 Remote Similarity NPD718 Approved
0.5854 Remote Similarity NPD390 Approved
0.5814 Remote Similarity NPD1154 Phase 3
0.5778 Remote Similarity NPD396 Approved
0.5778 Remote Similarity NPD395 Approved
0.575 Remote Similarity NPD8822 Approved
0.5714 Remote Similarity NPD5384 Approved
0.5714 Remote Similarity NPD5385 Approved
0.5714 Remote Similarity NPD2274 Approved
0.5714 Remote Similarity NPD2275 Approved
0.5682 Remote Similarity NPD398 Approved
0.5682 Remote Similarity NPD399 Approved
0.5682 Remote Similarity NPD400 Approved
0.5676 Remote Similarity NPD1832 Approved
0.5676 Remote Similarity NPD1833 Approved
0.5625 Remote Similarity NPD8791 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   368
ChEMBL   CHEMBL36119
ZINC  

Physicochemical Properties

Molecular Weight:  159.17
ALogP:  -3.0258
MLogP:  2.01
XLogP:  -0.296
# Rotatable Bonds:  10
Polar Surface Area:  64.07
# H-Bond Aceptor:  3
# H-Bond Donor:  3
# Rings:  0
# Heavy Atoms:  11

Download Data

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Similar NPs/Drugs