Drug Information

Drug ID:  NPD8120
Drug Name:  
Molecular Formula:  C38H52N6O2
Canonical SMILES:  O=C1C=C[C@]2(C(=C1)CC[C@@H]1C2=CC[C@]2([C@H]1C[C@H]([C@@H]2C(=O)CN1CCN(CC1)c1cc(nc(n1)N1CCCC1)N1CCCC1)C)C)C
Standard InCHI:  InChI=1S/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3/t26-,29-,31+,35-,37+,38+/m1/s1
Standard InCHIKey:  RBKASMJPSJDQKY-RBFSKHHSSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8120

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 0.7353 NPC472832
Intermediate Similarity 0.7353 NPC18308
Intermediate Similarity 0.7176 NPC472833
Remote Similarity 0.6588 NPC476521
Remote Similarity 0.6529 NPC476520
Remote Similarity 0.6529 NPC476013
Remote Similarity 0.6529 NPC476522
Remote Similarity 0.6529 NPC474986
Remote Similarity 0.6374 NPC476528
Remote Similarity 0.6374 NPC476433
Remote Similarity 0.6353 NPC470266
Remote Similarity 0.6322 NPC476408
Remote Similarity 0.6294 NPC296437
Remote Similarity 0.6257 NPC167285
Remote Similarity 0.6257 NPC472834
Remote Similarity 0.6257 NPC76544
Remote Similarity 0.6257 NPC226184
Remote Similarity 0.6243 NPC164845
Remote Similarity 0.6146 NPC473585
Remote Similarity 0.6103 NPC477118
Remote Similarity 0.6102 NPC244700
Remote Similarity 0.6071 NPC477120
Remote Similarity 0.5859 NPC265111
Remote Similarity 0.5816 NPC477042
Remote Similarity 0.5795 NPC477119
Remote Similarity 0.576 NPC267811
Remote Similarity 0.5755 NPC116555
Remote Similarity 0.5754 NPC89139
Remote Similarity 0.57 NPC476341
Remote Similarity 0.5698 NPC217656
Remote Similarity 0.561 NPC471386

Drug Structure

External Identifiers

TTD   DNAP001413
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   104902
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  624.42
ALogP  0.2291
MLogP  4.76
XLogP  5.975
HDA  8
HBD  0
Rotatable Bonds  9
TPSA  72.88
RO5 Violation  1