Drug Information

Drug ID:  NPD2055
Drug Name:  Temocillin
Molecular Formula:  C16H18N2O7S2
Canonical SMILES:  CO[C@@]1(N=C(C(c2cscc2)C(=O)O)O)C(=O)N2[C@@H]1SC([C@@H]2C(=O)O)(C)C
Standard InCHI:  InChI=1S/C16H18N2O7S2/c1-15(2)9(12(22)23)18-13(24)16(25-3,14(18)27-15)17-10(19)8(11(20)21)7-4-5-26-6-7/h4-6,8-9,14H,1-3H3,(H,17,19)(H,20,21)(H,22,23)/t8?,9-,14+,16-/m0/s1
Standard InCHIKey:  BVCKFLJARNKCSS-DWPRYXJFSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2055

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 0.6943 NPC468984
Remote Similarity 0.6724 NPC317362
Remote Similarity 0.6724 NPC318930
Remote Similarity 0.6629 NPC317725
Remote Similarity 0.6629 NPC326407
Remote Similarity 0.6564 NPC145113
Remote Similarity 0.6524 NPC105717
Remote Similarity 0.6467 NPC122427
Remote Similarity 0.6442 NPC322878
Remote Similarity 0.6438 NPC92784
Remote Similarity 0.6438 NPC470884
Remote Similarity 0.6438 NPC476133
Remote Similarity 0.6438 NPC89489
Remote Similarity 0.6438 NPC178662
Remote Similarity 0.6438 NPC98424
Remote Similarity 0.6398 NPC165538
Remote Similarity 0.6386 NPC283783
Remote Similarity 0.6378 NPC329961
Remote Similarity 0.6375 NPC471265
Remote Similarity 0.6375 NPC471264
Remote Similarity 0.6369 NPC286551
Remote Similarity 0.6364 NPC329761
Remote Similarity 0.6364 NPC225648
Remote Similarity 0.6358 NPC269398
Remote Similarity 0.6358 NPC263493
Remote Similarity 0.6325 NPC240848
Remote Similarity 0.631 NPC162104
Remote Similarity 0.6287 NPC13470
Remote Similarity 0.6242 NPC5620
Remote Similarity 0.6242 NPC209509
Remote Similarity 0.6203 NPC300315
Remote Similarity 0.6196 NPC307357
Remote Similarity 0.6196 NPC268841
Remote Similarity 0.6196 NPC46098
Remote Similarity 0.6173 NPC68865
Remote Similarity 0.6158 NPC239660
Remote Similarity 0.6158 NPC106235
Remote Similarity 0.6145 NPC313867
Remote Similarity 0.6145 NPC316008
Remote Similarity 0.6108 NPC314358
Remote Similarity 0.6095 NPC129666
Remote Similarity 0.6084 NPC314388
Remote Similarity 0.6084 NPC476978
Remote Similarity 0.6084 NPC315283
Remote Similarity 0.608 NPC14877
Remote Similarity 0.608 NPC475350
Remote Similarity 0.608 NPC145178
Remote Similarity 0.6054 NPC161143
Remote Similarity 0.6049 NPC248283
Remote Similarity 0.6036 NPC471820
Remote Similarity 0.6036 NPC471821
Remote Similarity 0.6024 NPC161069
Remote Similarity 0.6024 NPC139326
Remote Similarity 0.6012 NPC262077
Remote Similarity 0.599 NPC251036
Remote Similarity 0.5976 NPC127741
Remote Similarity 0.5976 NPC128237
Remote Similarity 0.5976 NPC83790
Remote Similarity 0.5963 NPC130309
Remote Similarity 0.5952 NPC471680
Remote Similarity 0.5946 NPC190955
Remote Similarity 0.5924 NPC6975
Remote Similarity 0.5893 NPC52748
Remote Similarity 0.589 NPC287401
Remote Similarity 0.5882 NPC138775
Remote Similarity 0.5858 NPC315266
Remote Similarity 0.5856 NPC315388
Remote Similarity 0.5852 NPC297145
Remote Similarity 0.5852 NPC197743
Remote Similarity 0.5842 NPC4910
Remote Similarity 0.5833 NPC200964
Remote Similarity 0.5833 NPC176226
Remote Similarity 0.582 NPC96016
Remote Similarity 0.5814 NPC2501
Remote Similarity 0.5808 NPC239762
Remote Similarity 0.5808 NPC163392
Remote Similarity 0.5808 NPC476259
Remote Similarity 0.5798 NPC470903
Remote Similarity 0.5798 NPC470112
Remote Similarity 0.5798 NPC167763
Remote Similarity 0.5796 NPC202521
Remote Similarity 0.5793 NPC471097
Remote Similarity 0.5793 NPC475149
Remote Similarity 0.5779 NPC239357
Remote Similarity 0.5778 NPC472923
Remote Similarity 0.5776 NPC319766
Remote Similarity 0.5774 NPC469427
Remote Similarity 0.5774 NPC469426
Remote Similarity 0.5765 NPC201244
Remote Similarity 0.5765 NPC477217
Remote Similarity 0.5759 NPC252878
Remote Similarity 0.5759 NPC329731
Remote Similarity 0.575 NPC143325
Remote Similarity 0.5732 NPC302169
Remote Similarity 0.5732 NPC246079
Remote Similarity 0.5732 NPC476990
Remote Similarity 0.5723 NPC46427
Remote Similarity 0.5722 NPC475421
Remote Similarity 0.5714 NPC122590
Remote Similarity 0.5706 NPC200589
Remote Similarity 0.5698 NPC135121
Remote Similarity 0.568 NPC168113
Remote Similarity 0.5672 NPC75498
Remote Similarity 0.5668 NPC475196
Remote Similarity 0.5663 NPC59827
Remote Similarity 0.5663 NPC184933
Remote Similarity 0.5655 NPC475791
Remote Similarity 0.5655 NPC13175
Remote Similarity 0.5647 NPC77905
Remote Similarity 0.5647 NPC197682
Remote Similarity 0.5644 NPC473322
Remote Similarity 0.5641 NPC470545
Remote Similarity 0.5625 NPC262166
Remote Similarity 0.5605 NPC470546
Remote Similarity 0.56 NPC475168
Remote Similarity 0.56 NPC7817
Remote Similarity 0.56 NPC171734

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  414.06
ALogP  0.3779
MLogP  2.01
XLogP  0.342
HDA  9
HBD  3
Rotatable Bonds  12
TPSA  190.27
RO5 Violation  0