Drug Information

Drug ID:  NPD2851
Drug Name:  
Molecular Formula:  C18H18N4OS
Canonical SMILES:  CC#Cc1cncc(c1)c1csc(c1)[C@@]1(C)NC(=N)N(C(=O)C1)C
Standard InCHI:  InChI=1S/C18H18N4OS/c1-4-5-12-6-13(10-20-9-12)14-7-15(24-11-14)18(2)8-16(23)22(3)17(19)21-18/h6-7,9-11H,8H2,1-3H3,(H2,19,21)/t18-/m0/s1
Standard InCHIKey:  IKFZEHQGULJMKI-SFHVURJKSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2851

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 0.6914 NPC65408
Remote Similarity 0.6789 NPC19170
Remote Similarity 0.6769 NPC16659
Remote Similarity 0.6753 NPC240088
Remote Similarity 0.6753 NPC473380
Remote Similarity 0.6718 NPC265710
Remote Similarity 0.67 NPC294693
Remote Similarity 0.67 NPC103119
Remote Similarity 0.6697 NPC297862
Remote Similarity 0.6683 NPC141612
Remote Similarity 0.6683 NPC135601
Remote Similarity 0.6683 NPC17273
Remote Similarity 0.6634 NPC272483
Remote Similarity 0.6613 NPC200214
Remote Similarity 0.6603 NPC143325
Remote Similarity 0.6602 NPC474389
Remote Similarity 0.6599 NPC164228
Remote Similarity 0.658 NPC91895
Remote Similarity 0.6579 NPC470203
Remote Similarity 0.6574 NPC470731
Remote Similarity 0.6562 NPC56233
Remote Similarity 0.6545 NPC253987
Remote Similarity 0.6545 NPC327095
Remote Similarity 0.6545 NPC312942
Remote Similarity 0.6535 NPC255909
Remote Similarity 0.6526 NPC470204
Remote Similarity 0.6516 NPC476817
Remote Similarity 0.6516 NPC40455
Remote Similarity 0.6507 NPC469308
Remote Similarity 0.6493 NPC88115
Remote Similarity 0.6474 NPC245244
Remote Similarity 0.6474 NPC166424
Remote Similarity 0.6474 NPC146373
Remote Similarity 0.6471 NPC470233
Remote Similarity 0.6471 NPC216713
Remote Similarity 0.6468 NPC99939
Remote Similarity 0.6468 NPC308931
Remote Similarity 0.6465 NPC11126
Remote Similarity 0.6441 NPC101165
Remote Similarity 0.6441 NPC471322
Remote Similarity 0.6429 NPC161861
Remote Similarity 0.6422 NPC470732
Remote Similarity 0.6421 NPC469897
Remote Similarity 0.6418 NPC477003
Remote Similarity 0.6418 NPC467063
Remote Similarity 0.6418 NPC228835
Remote Similarity 0.6415 NPC473376
Remote Similarity 0.6398 NPC106757
Remote Similarity 0.6395 NPC329825
Remote Similarity 0.6383 NPC470823
Remote Similarity 0.6382 NPC248462
Remote Similarity 0.6373 NPC271797
Remote Similarity 0.6373 NPC21174
Remote Similarity 0.6355 NPC469359
Remote Similarity 0.6354 NPC470680
Remote Similarity 0.6354 NPC100104
Remote Similarity 0.6344 NPC143872
Remote Similarity 0.6337 NPC21429
Remote Similarity 0.633 NPC473878
Remote Similarity 0.6329 NPC474180
Remote Similarity 0.6329 NPC188821
Remote Similarity 0.6326 NPC116555
Remote Similarity 0.6322 NPC476322
Remote Similarity 0.6322 NPC27740
Remote Similarity 0.6318 NPC191415
Remote Similarity 0.6316 NPC165743
Remote Similarity 0.6316 NPC476219
Remote Similarity 0.631 NPC471957
Remote Similarity 0.6308 NPC49217
Remote Similarity 0.6302 NPC474492
Remote Similarity 0.6296 NPC217021
Remote Similarity 0.6296 NPC470679
Remote Similarity 0.629 NPC470440
Remote Similarity 0.6289 NPC478184
Remote Similarity 0.6289 NPC478182
Remote Similarity 0.6288 NPC63279
Remote Similarity 0.6275 NPC94752
Remote Similarity 0.6271 NPC89490
Remote Similarity 0.6269 NPC122141
Remote Similarity 0.6261 NPC297642
Remote Similarity 0.625 NPC248454
Remote Similarity 0.625 NPC169625
Remote Similarity 0.625 NPC202957
Remote Similarity 0.6244 NPC17059
Remote Similarity 0.6244 NPC23476
Remote Similarity 0.6244 NPC474259
Remote Similarity 0.6244 NPC477415
Remote Similarity 0.6244 NPC173344
Remote Similarity 0.6243 NPC48564
Remote Similarity 0.6243 NPC182570
Remote Similarity 0.6243 NPC265605
Remote Similarity 0.6243 NPC40070
Remote Similarity 0.6237 NPC194881
Remote Similarity 0.6237 NPC225018
Remote Similarity 0.6236 NPC329896
Remote Similarity 0.6236 NPC475090
Remote Similarity 0.6236 NPC475105
Remote Similarity 0.6232 NPC476460
Remote Similarity 0.6231 NPC317054
Remote Similarity 0.6228 NPC470730
Remote Similarity 0.6228 NPC477175
Remote Similarity 0.6224 NPC114637
Remote Similarity 0.6216 NPC149014
Remote Similarity 0.6215 NPC317701
Remote Similarity 0.621 NPC153980
Remote Similarity 0.621 NPC6865
Remote Similarity 0.6209 NPC34837
Remote Similarity 0.6207 NPC102755
Remote Similarity 0.6203 NPC204141
Remote Similarity 0.6203 NPC314372
Remote Similarity 0.6201 NPC475969
Remote Similarity 0.6201 NPC475859
Remote Similarity 0.6201 NPC69914
Remote Similarity 0.6196 NPC73767
Remote Similarity 0.6196 NPC110126
Remote Similarity 0.6184 NPC268966
Remote Similarity 0.6183 NPC190296
Remote Similarity 0.6182 NPC54744
Remote Similarity 0.6176 NPC108011
Remote Similarity 0.6175 NPC66699
Remote Similarity 0.6169 NPC157583
Remote Similarity 0.6169 NPC84827
Remote Similarity 0.6169 NPC14113
Remote Similarity 0.6169 NPC284775
Remote Similarity 0.6169 NPC64436
Remote Similarity 0.6169 NPC145885
Remote Similarity 0.6164 NPC72956
Remote Similarity 0.6163 NPC91958
Remote Similarity 0.6162 NPC469784
Remote Similarity 0.6162 NPC469768
Remote Similarity 0.6162 NPC469783
Remote Similarity 0.6162 NPC469779
Remote Similarity 0.6162 NPC469780
Remote Similarity 0.6162 NPC469767
Remote Similarity 0.6162 NPC469761
Remote Similarity 0.6161 NPC77022
Remote Similarity 0.6158 NPC105818
Remote Similarity 0.6158 NPC307191
Remote Similarity 0.6158 NPC24678
Remote Similarity 0.6154 NPC473763
Remote Similarity 0.6154 NPC117244
Remote Similarity 0.6146 NPC476297
Remote Similarity 0.6146 NPC133003
Remote Similarity 0.6145 NPC476131
Remote Similarity 0.614 NPC138562
Remote Similarity 0.6139 NPC213468
Remote Similarity 0.6138 NPC201380
Remote Similarity 0.6138 NPC179787
Remote Similarity 0.6136 NPC75726
Remote Similarity 0.6136 NPC110602
Remote Similarity 0.6136 NPC31385
Remote Similarity 0.6134 NPC293487
Remote Similarity 0.6134 NPC80681
Remote Similarity 0.6133 NPC216221
Remote Similarity 0.6129 NPC469766
Remote Similarity 0.6129 NPC175916
Remote Similarity 0.6127 NPC163055
Remote Similarity 0.6122 NPC265100
Remote Similarity 0.6122 NPC78375
Remote Similarity 0.6122 NPC476446
Remote Similarity 0.6122 NPC469813
Remote Similarity 0.6117 NPC467188
Remote Similarity 0.6117 NPC285731
Remote Similarity 0.6117 NPC476527
Remote Similarity 0.6111 NPC282398
Remote Similarity 0.6105 NPC240136
Remote Similarity 0.6105 NPC321911
Remote Similarity 0.6105 NPC471402
Remote Similarity 0.6105 NPC297486
Remote Similarity 0.6095 NPC221726
Remote Similarity 0.6095 NPC225622
Remote Similarity 0.6095 NPC304203
Remote Similarity 0.6095 NPC477414
Remote Similarity 0.6094 NPC469765
Remote Similarity 0.6094 NPC469786
Remote Similarity 0.6094 NPC25008
Remote Similarity 0.6094 NPC259644
Remote Similarity 0.6094 NPC469763
Remote Similarity 0.6094 NPC469760
Remote Similarity 0.6094 NPC73952
Remote Similarity 0.6094 NPC251391
Remote Similarity 0.6093 NPC471617
Remote Similarity 0.6091 NPC42372
Remote Similarity 0.6091 NPC124636
Remote Similarity 0.6091 NPC320968
Remote Similarity 0.6089 NPC474195
Remote Similarity 0.6087 NPC477176
Remote Similarity 0.6087 NPC84911
Remote Similarity 0.6087 NPC314102
Remote Similarity 0.6087 NPC105127
Remote Similarity 0.6087 NPC470729
Remote Similarity 0.6087 NPC251722
Remote Similarity 0.6085 NPC63545
Remote Similarity 0.6082 NPC167635
Remote Similarity 0.6082 NPC193740
Remote Similarity 0.608 NPC290094
Remote Similarity 0.6079 NPC64216
Remote Similarity 0.6073 NPC148592
Remote Similarity 0.6073 NPC53947
Remote Similarity 0.6071 NPC475736

Drug Structure

External Identifiers

TTD   DNCL001940
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   23627211
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  338.12
ALogP  1.5217
MLogP  2.78
XLogP  2.992
HDA  5
HBD  2
Rotatable Bonds  4
TPSA  97.32
RO5 Violation  0