Drug Information

Drug ID:  NPD1338
Drug Name:  
Molecular Formula:  C14H18Cl3N5O2
Canonical SMILES:  N=C1NC(=N)N(C(N1)(C)C)OCCCOc1cc(Cl)c(cc1Cl)Cl
Standard InCHI:  InChI=1S/C14H18Cl3N5O2/c1-14(2)21-12(18)20-13(19)22(14)24-5-3-4-23-11-7-9(16)8(15)6-10(11)17/h6-7H,3-5H2,1-2H3,(H4,18,19,20,21)
Standard InCHIKey:  MJZJYWCQPMNPRM-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1338

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
Remote Similarity 0.669 NPC161768
Remote Similarity 0.6419 NPC204617
Remote Similarity 0.64 NPC205213
Remote Similarity 0.6338 NPC175931
Remote Similarity 0.6234 NPC235370
Remote Similarity 0.6 NPC258837
Remote Similarity 0.6 NPC72636
Remote Similarity 0.6 NPC45134
Remote Similarity 0.5988 NPC142803
Remote Similarity 0.5849 NPC8058
Remote Similarity 0.5839 NPC246991
Remote Similarity 0.5775 NPC313918
Remote Similarity 0.5772 NPC95977
Remote Similarity 0.5767 NPC193334
Remote Similarity 0.5758 NPC237227
Remote Similarity 0.5754 NPC475998
Remote Similarity 0.5732 NPC139335
Remote Similarity 0.5696 NPC90577
Remote Similarity 0.5644 NPC194699
Remote Similarity 0.5644 NPC219350
Remote Similarity 0.5643 NPC174048
Remote Similarity 0.5643 NPC322888
Remote Similarity 0.5612 NPC63479

Drug Structure

External Identifiers

TTD   DCL001030
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   121750
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  393.05
ALogP  1.3548
MLogP  1.9
XLogP  4.326
HDA  4
HBD  4
Rotatable Bonds  11
TPSA  93.46
RO5 Violation  0