Drug Information

Drug ID:  NPD3677
Drug Name:  
Molecular Formula:  C19H29N3O5S
Canonical SMILES:  C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)S[C@@H]1CN[C@@H](C1)[C@@H]([C@H]1CNCC1)O)O
Standard InCHI:  InChI=1S/C19H29N3O5S/c1-8-14-13(9(2)23)18(25)22(14)15(19(26)27)17(8)28-11-5-12(21-7-11)16(24)10-3-4-20-6-10/h8-14,16,20-21,23-24H,3-7H2,1-2H3,(H,26,27)/t8-,9-,10-,11+,12+,13-,14-,16-/m1/s1
Standard InCHIKey:  QYOLGBCSUXWEKY-ANTKKXPTSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD3677

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
High Similarity 0.887 NPC59249
Remote Similarity 0.664 NPC188785
Remote Similarity 0.637 NPC288109
Remote Similarity 0.6364 NPC41162
Remote Similarity 0.6312 NPC309525
Remote Similarity 0.6232 NPC470788
Remote Similarity 0.6207 NPC120335
Remote Similarity 0.6176 NPC474984
Remote Similarity 0.6148 NPC474995
Remote Similarity 0.6111 NPC117829
Remote Similarity 0.6101 NPC475342
Remote Similarity 0.6061 NPC471259
Remote Similarity 0.6047 NPC474985
Remote Similarity 0.6015 NPC271562
Remote Similarity 0.6 NPC471261
Remote Similarity 0.5931 NPC262880
Remote Similarity 0.5931 NPC247902
Remote Similarity 0.5929 NPC476155
Remote Similarity 0.5929 NPC17581
Remote Similarity 0.5915 NPC315188
Remote Similarity 0.5912 NPC314550
Remote Similarity 0.5899 NPC296043
Remote Similarity 0.5887 NPC469899
Remote Similarity 0.5887 NPC322966
Remote Similarity 0.5857 NPC329216
Remote Similarity 0.5845 NPC11379
Remote Similarity 0.5845 NPC139867
Remote Similarity 0.5839 NPC58281
Remote Similarity 0.5833 NPC471258
Remote Similarity 0.5827 NPC50694
Remote Similarity 0.5816 NPC470300
Remote Similarity 0.5814 NPC144780
Remote Similarity 0.5806 NPC324506
Remote Similarity 0.5804 NPC160688
Remote Similarity 0.5797 NPC276995
Remote Similarity 0.5797 NPC76660
Remote Similarity 0.5794 NPC17143
Remote Similarity 0.5794 NPC47230
Remote Similarity 0.5793 NPC97580
Remote Similarity 0.5789 NPC471260
Remote Similarity 0.5786 NPC473819
Remote Similarity 0.5782 NPC471086
Remote Similarity 0.5758 NPC474873
Remote Similarity 0.5745 NPC201968
Remote Similarity 0.5735 NPC296143
Remote Similarity 0.5734 NPC470652
Remote Similarity 0.5732 NPC276822
Remote Similarity 0.5726 NPC322672
Remote Similarity 0.5725 NPC476875
Remote Similarity 0.5704 NPC241394
Remote Similarity 0.5685 NPC470654
Remote Similarity 0.5685 NPC470653
Remote Similarity 0.5685 NPC470650
Remote Similarity 0.568 NPC473525
Remote Similarity 0.5672 NPC476877
Remote Similarity 0.5672 NPC265094
Remote Similarity 0.5652 NPC127578
Remote Similarity 0.5652 NPC469603
Remote Similarity 0.5645 NPC319913
Remote Similarity 0.5634 NPC209734
Remote Similarity 0.563 NPC128303
Remote Similarity 0.563 NPC469604
Remote Similarity 0.563 NPC64168
Remote Similarity 0.5629 NPC133089
Remote Similarity 0.562 NPC15413
Remote Similarity 0.562 NPC474099
Remote Similarity 0.5616 NPC111162
Remote Similarity 0.5616 NPC477989
Remote Similarity 0.5616 NPC50520
Remote Similarity 0.5616 NPC477990
Remote Similarity 0.5616 NPC323168
Remote Similarity 0.5616 NPC293550
Remote Similarity 0.5612 NPC147238

Drug Structure

External Identifiers

TTD   DIB016567
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918311
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  411.18
ALogP  -3.5305
MLogP  2.56
XLogP  -0.408
HDA  8
HBD  5
Rotatable Bonds  11
TPSA  147.43
RO5 Violation  0