Drug Information

Drug ID:  NPD1389
Drug Name:  
Molecular Formula:  C14H20N2
Canonical SMILES:  CC(CCC#C[C@H]1C[C@@H]1c1[nH]cnc1)(C)C
Standard InCHI:  InChI=1S/C14H20N2/c1-14(2,3)7-5-4-6-11-8-12(11)13-9-15-10-16-13/h9-12H,5,7-8H2,1-3H3,(H,15,16)/t11-,12-/m0/s1
Standard InCHIKey:  CVKJAXCQPFOAIN-RYUDHWBXSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1389

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
Intermediate Similarity 0.8034 NPC155498
Intermediate Similarity 0.8017 NPC111132
Intermediate Similarity 0.7719 NPC9639
Intermediate Similarity 0.7581 NPC327613
Intermediate Similarity 0.7542 NPC326248
Intermediate Similarity 0.7542 NPC187191
Intermediate Similarity 0.7424 NPC180462
Intermediate Similarity 0.7333 NPC25465
Intermediate Similarity 0.7206 NPC235501
Intermediate Similarity 0.7042 NPC286696
Remote Similarity 0.695 NPC237812
Remote Similarity 0.695 NPC18223
Remote Similarity 0.6923 NPC185903
Remote Similarity 0.6867 NPC282531
Remote Similarity 0.6803 NPC327477
Remote Similarity 0.6765 NPC15566
Remote Similarity 0.664 NPC273327
Remote Similarity 0.6622 NPC174020
Remote Similarity 0.6621 NPC210947
Remote Similarity 0.6599 NPC8590
Remote Similarity 0.6573 NPC126634
Remote Similarity 0.6485 NPC477119
Remote Similarity 0.6452 NPC60537
Remote Similarity 0.6352 NPC300238
Remote Similarity 0.6261 NPC237936
Remote Similarity 0.6257 NPC477118
Remote Similarity 0.625 NPC68938
Remote Similarity 0.6221 NPC477120
Remote Similarity 0.619 NPC470140
Remote Similarity 0.6181 NPC243319
Remote Similarity 0.6174 NPC470139
Remote Similarity 0.6144 NPC197068
Remote Similarity 0.6027 NPC470138
Remote Similarity 0.5962 NPC244700
Remote Similarity 0.5955 NPC313504
Remote Similarity 0.5952 NPC51000
Remote Similarity 0.5921 NPC216159
Remote Similarity 0.5915 NPC470204
Remote Similarity 0.5879 NPC470203
Remote Similarity 0.5855 NPC296437
Remote Similarity 0.5849 NPC114209
Remote Similarity 0.5817 NPC470266
Remote Similarity 0.5806 NPC217656
Remote Similarity 0.5789 NPC476099
Remote Similarity 0.5778 NPC201900
Remote Similarity 0.5772 NPC190949
Remote Similarity 0.5742 NPC476433
Remote Similarity 0.5742 NPC476528
Remote Similarity 0.5726 NPC277608
Remote Similarity 0.5725 NPC293163
Remote Similarity 0.5705 NPC476522
Remote Similarity 0.5705 NPC476520
Remote Similarity 0.5705 NPC476013
Remote Similarity 0.5705 NPC474986
Remote Similarity 0.5698 NPC317054
Remote Similarity 0.5696 NPC42483
Remote Similarity 0.5683 NPC313547
Remote Similarity 0.5669 NPC476521
Remote Similarity 0.5629 NPC122141
Remote Similarity 0.56 NPC262236

Drug Structure

External Identifiers

TTD   DIB011439
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   10512919
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  216.16
ALogP  1.573
MLogP  2.78
XLogP  3.956
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  28.68
RO5 Violation  0