Drug Information

Drug ID:  NPD1806
Drug Name:  Doripenem
Molecular Formula:  C15H24N4O6S2
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)CNS(=O)(=O)N)O
Standard InCHI:  InChI=1S/C15H24N4O6S2/c1-6-11-10(7(2)20)14(21)19(11)12(15(22)23)13(6)26-9-3-8(17-5-9)4-18-27(16,24)25/h6-11,17-18,20H,3-5H2,1-2H3,(H,22,23)(H2,16,24,25)/t6-,7-,8+,9+,10-,11-/m1/s1
Standard InCHIKey:  AVAACINZEOAHHE-VFZPANTDSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1806

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 0.9107 NPC59249
Remote Similarity 0.6515 NPC288109
Remote Similarity 0.6493 NPC470788
Remote Similarity 0.6393 NPC117829
Remote Similarity 0.6328 NPC471259
Remote Similarity 0.627 NPC188785
Remote Similarity 0.6268 NPC41162
Remote Similarity 0.621 NPC144780
Remote Similarity 0.6176 NPC476155
Remote Similarity 0.6176 NPC17581
Remote Similarity 0.6148 NPC473819
Remote Similarity 0.6131 NPC471261
Remote Similarity 0.6094 NPC471258
Remote Similarity 0.5986 NPC309525
Remote Similarity 0.5942 NPC470300
Remote Similarity 0.5912 NPC475342
Remote Similarity 0.589 NPC120335
Remote Similarity 0.5865 NPC296143
Remote Similarity 0.5857 NPC139867
Remote Similarity 0.5833 NPC247902
Remote Similarity 0.5833 NPC262880
Remote Similarity 0.5827 NPC471257
Remote Similarity 0.5816 NPC315188
Remote Similarity 0.5814 NPC474985
Remote Similarity 0.5811 NPC476158
Remote Similarity 0.5802 NPC471260
Remote Similarity 0.5786 NPC469899
Remote Similarity 0.5735 NPC476875
Remote Similarity 0.5735 NPC147238
Remote Similarity 0.5725 NPC272166
Remote Similarity 0.5725 NPC103391
Remote Similarity 0.5725 NPC472536
Remote Similarity 0.5725 NPC474984
Remote Similarity 0.5694 NPC97580
Remote Similarity 0.5693 NPC474995
Remote Similarity 0.5683 NPC296043
Remote Similarity 0.5683 NPC66007
Remote Similarity 0.5682 NPC80439
Remote Similarity 0.5682 NPC173690
Remote Similarity 0.5682 NPC476877
Remote Similarity 0.5682 NPC279833
Remote Similarity 0.5652 NPC327272
Remote Similarity 0.5643 NPC329216
Remote Similarity 0.5639 NPC64168
Remote Similarity 0.5606 NPC475149
Remote Similarity 0.5606 NPC471097

Drug Structure

External Identifiers

TTD   DCL000778
DrugBank   DB06211
ChEMBL   CHEMBL491571
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D03895
PubChem CID   73303
ChEBI   135928
CAS Number  

Drug Properties

Molecular Weight  420.11
ALogP  -3.4647
MLogP  1.79
XLogP  -4.179
HDA  10
HBD  5
Rotatable Bonds  12
TPSA  195.74
RO5 Violation  0