Drug Information

Drug ID:  NPD2148
Drug Name:  
Molecular Formula:  C16H21N3O4S2
Canonical SMILES:  C[C@H]([C@H]1C(=O)N2[C@@H]1[C@@H](C)C(=C2C(=O)O)SC1CN(C1)C1=NCCS1)O
Standard InCHI:  InChI=1S/C16H21N3O4S2/c1-7-11-10(8(2)20)14(21)19(11)12(15(22)23)13(7)25-9-5-18(6-9)16-17-3-4-24-16/h7-11,20H,3-6H2,1-2H3,(H,22,23)/t7-,8-,10-,11-/m1/s1
Standard InCHIKey:  GXXLUDOKHXEFBQ-YJFSRANCSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2148

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 0.8235 NPC59249
Remote Similarity 0.619 NPC144780
Remote Similarity 0.6131 NPC288109
Remote Similarity 0.6 NPC470788
Remote Similarity 0.6 NPC188785
Remote Similarity 0.5918 NPC41162
Remote Similarity 0.5852 NPC296143
Remote Similarity 0.5704 NPC471259
Remote Similarity 0.5704 NPC476155
Remote Similarity 0.5704 NPC17581
Remote Similarity 0.5682 NPC474985
Remote Similarity 0.5639 NPC474873
Remote Similarity 0.562 NPC474099
Remote Similarity 0.5615 NPC117829
Remote Similarity 0.561 NPC475342
Remote Similarity 0.5603 NPC472536
Remote Similarity 0.5603 NPC50694
Remote Similarity 0.5603 NPC474984
Remote Similarity 0.5603 NPC103391

Drug Structure

External Identifiers

TTD   DCL001015
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   9800194
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  383.10
ALogP  -0.8267
MLogP  2.23
XLogP  0.726
HDA  7
HBD  2
Rotatable Bonds  9
TPSA  144.04
RO5 Violation  0