Drug Information

Drug ID:  NPD941
Drug Name:  Thalidomide
Molecular Formula:  C13H10N2O4
Canonical SMILES:  OC1=NC(=O)C(CC1)N1C(=O)c2c(C1=O)cccc2
Standard InCHI:  InChI=1S/C13H10N2O4/c16-10-6-5-9(11(17)14-10)15-12(18)7-3-1-2-4-8(7)13(15)19/h1-4,9H,5-6H2,(H,14,16,17)
Standard InCHIKey:  UEJJHQNACJXSKW-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD941

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 0.8125 NPC285926
Intermediate Similarity 0.8125 NPC14672
Intermediate Similarity 0.8125 NPC315276
Intermediate Similarity 0.7879 NPC27833
Intermediate Similarity 0.784 NPC55529
Intermediate Similarity 0.7704 NPC474082
Intermediate Similarity 0.7704 NPC175726
Intermediate Similarity 0.7612 NPC200964
Intermediate Similarity 0.7444 NPC239357
Intermediate Similarity 0.7424 NPC33742
Intermediate Similarity 0.7379 NPC122553
Intermediate Similarity 0.7305 NPC473322
Intermediate Similarity 0.7254 NPC200589
Intermediate Similarity 0.7203 NPC255447
Intermediate Similarity 0.7194 NPC6975
Intermediate Similarity 0.7183 NPC111428
Intermediate Similarity 0.7132 NPC470545
Intermediate Similarity 0.7097 NPC256452
Intermediate Similarity 0.708 NPC470546
Intermediate Similarity 0.7059 NPC470544
Intermediate Similarity 0.705 NPC202521
Intermediate Similarity 0.7034 NPC207428
Intermediate Similarity 0.7027 NPC313694
Intermediate Similarity 0.7027 NPC242159
Intermediate Similarity 0.7021 NPC22746
Remote Similarity 0.6978 NPC476990
Remote Similarity 0.6972 NPC101719
Remote Similarity 0.6966 NPC130309
Remote Similarity 0.6963 NPC276949
Remote Similarity 0.6963 NPC35850
Remote Similarity 0.6939 NPC248283
Remote Similarity 0.6929 NPC71684
Remote Similarity 0.6918 NPC473962
Remote Similarity 0.6913 NPC470884
Remote Similarity 0.6913 NPC178662
Remote Similarity 0.6913 NPC98424
Remote Similarity 0.6913 NPC92784
Remote Similarity 0.6913 NPC476133
Remote Similarity 0.6901 NPC222466
Remote Similarity 0.6883 NPC324445
Remote Similarity 0.6879 NPC252878
Remote Similarity 0.6875 NPC154478
Remote Similarity 0.6855 NPC84317
Remote Similarity 0.6842 NPC52748
Remote Similarity 0.6835 NPC220698
Remote Similarity 0.6831 NPC46427
Remote Similarity 0.6818 NPC130898
Remote Similarity 0.6818 NPC474804
Remote Similarity 0.6818 NPC474973
Remote Similarity 0.6797 NPC471680
Remote Similarity 0.6797 NPC209509
Remote Similarity 0.6781 NPC300315
Remote Similarity 0.6776 NPC161069
Remote Similarity 0.6772 NPC473002
Remote Similarity 0.6753 NPC262077
Remote Similarity 0.6742 NPC473418
Remote Similarity 0.6742 NPC143516
Remote Similarity 0.6736 NPC79698
Remote Similarity 0.673 NPC469903
Remote Similarity 0.6718 NPC202613
Remote Similarity 0.6712 NPC469666
Remote Similarity 0.6711 NPC269398
Remote Similarity 0.6711 NPC263493
Remote Similarity 0.6708 NPC104345
Remote Similarity 0.6692 NPC45033
Remote Similarity 0.6689 NPC89489
Remote Similarity 0.6688 NPC5620
Remote Similarity 0.6667 NPC468984
Remote Similarity 0.6667 NPC179224
Remote Similarity 0.6667 NPC471821
Remote Similarity 0.6667 NPC471820
Remote Similarity 0.6667 NPC471164
Remote Similarity 0.6645 NPC239762
Remote Similarity 0.6645 NPC163392
Remote Similarity 0.6644 NPC287401
Remote Similarity 0.6624 NPC2501
Remote Similarity 0.6623 NPC476978
Remote Similarity 0.6623 NPC471264
Remote Similarity 0.6623 NPC471265
Remote Similarity 0.6604 NPC122590
Remote Similarity 0.6603 NPC138775
Remote Similarity 0.6603 NPC16188
Remote Similarity 0.6601 NPC207554
Remote Similarity 0.66 NPC141050
Remote Similarity 0.6591 NPC471317
Remote Similarity 0.6589 NPC472258
Remote Similarity 0.6588 NPC14849
Remote Similarity 0.6581 NPC477217
Remote Similarity 0.6581 NPC201244
Remote Similarity 0.6579 NPC132636
Remote Similarity 0.6568 NPC328611
Remote Similarity 0.6564 NPC473003
Remote Similarity 0.6564 NPC469902
Remote Similarity 0.6561 NPC246412
Remote Similarity 0.6561 NPC478039
Remote Similarity 0.6558 NPC471574
Remote Similarity 0.6558 NPC77905
Remote Similarity 0.655 NPC147298
Remote Similarity 0.655 NPC131450
Remote Similarity 0.655 NPC182057
Remote Similarity 0.6548 NPC355
Remote Similarity 0.6545 NPC113056
Remote Similarity 0.6545 NPC138293
Remote Similarity 0.6545 NPC189116
Remote Similarity 0.6531 NPC319766
Remote Similarity 0.6519 NPC13470
Remote Similarity 0.6519 NPC129666
Remote Similarity 0.6516 NPC314388
Remote Similarity 0.6516 NPC315283
Remote Similarity 0.651 NPC126458
Remote Similarity 0.6507 NPC474926
Remote Similarity 0.6497 NPC135121
Remote Similarity 0.6493 NPC476198
Remote Similarity 0.6489 NPC12730
Remote Similarity 0.6474 NPC316008
Remote Similarity 0.6474 NPC313867
Remote Similarity 0.6474 NPC315266
Remote Similarity 0.6471 NPC248862
Remote Similarity 0.6471 NPC473676
Remote Similarity 0.6467 NPC325479
Remote Similarity 0.6466 NPC164859
Remote Similarity 0.6463 NPC322433
Remote Similarity 0.6463 NPC469901
Remote Similarity 0.6457 NPC226438
Remote Similarity 0.6456 NPC240848
Remote Similarity 0.6443 NPC314431
Remote Similarity 0.6438 NPC233702
Remote Similarity 0.6438 NPC162104
Remote Similarity 0.6433 NPC136002
Remote Similarity 0.6433 NPC475427
Remote Similarity 0.6433 NPC314358
Remote Similarity 0.6429 NPC238412
Remote Similarity 0.6424 NPC68650
Remote Similarity 0.6416 NPC39822
Remote Similarity 0.6415 NPC283783
Remote Similarity 0.6398 NPC202198
Remote Similarity 0.6392 NPC329761
Remote Similarity 0.6392 NPC225648
Remote Similarity 0.6392 NPC125852
Remote Similarity 0.6392 NPC145113
Remote Similarity 0.6387 NPC315051
Remote Similarity 0.6382 NPC316104
Remote Similarity 0.6382 NPC162417
Remote Similarity 0.6382 NPC474473
Remote Similarity 0.6377 NPC319579
Remote Similarity 0.6374 NPC471199
Remote Similarity 0.6369 NPC322878
Remote Similarity 0.6357 NPC474974
Remote Similarity 0.6346 NPC139326
Remote Similarity 0.6346 NPC197682
Remote Similarity 0.6343 NPC470205
Remote Similarity 0.6341 NPC197743
Remote Similarity 0.6341 NPC297145
Remote Similarity 0.634 NPC300299
Remote Similarity 0.6331 NPC329011
Remote Similarity 0.6331 NPC469904
Remote Similarity 0.6331 NPC473000
Remote Similarity 0.6331 NPC181390
Remote Similarity 0.6329 NPC297322
Remote Similarity 0.6324 NPC471447
Remote Similarity 0.6323 NPC476259
Remote Similarity 0.6323 NPC46098
Remote Similarity 0.6323 NPC307357
Remote Similarity 0.6323 NPC268841
Remote Similarity 0.6313 NPC471196
Remote Similarity 0.6313 NPC471195
Remote Similarity 0.6312 NPC476444
Remote Similarity 0.631 NPC471130
Remote Similarity 0.6308 NPC161972
Remote Similarity 0.6308 NPC303045
Remote Similarity 0.6304 NPC106118
Remote Similarity 0.6303 NPC469898
Remote Similarity 0.6299 NPC43755
Remote Similarity 0.6299 NPC68865
Remote Similarity 0.6299 NPC127741
Remote Similarity 0.6296 NPC473341
Remote Similarity 0.6291 NPC316746
Remote Similarity 0.6289 NPC311658
Remote Similarity 0.6287 NPC88970
Remote Similarity 0.6286 NPC474584
Remote Similarity 0.6282 NPC168113
Remote Similarity 0.6282 NPC476989
Remote Similarity 0.6273 NPC237649
Remote Similarity 0.6273 NPC300596
Remote Similarity 0.6269 NPC329375
Remote Similarity 0.6259 NPC254698
Remote Similarity 0.6257 NPC295548
Remote Similarity 0.625 NPC257390
Remote Similarity 0.625 NPC167336
Remote Similarity 0.6242 NPC176226
Remote Similarity 0.6235 NPC66490
Remote Similarity 0.6234 NPC474855
Remote Similarity 0.6234 NPC475598
Remote Similarity 0.6234 NPC273907
Remote Similarity 0.6234 NPC118099
Remote Similarity 0.6234 NPC475318
Remote Similarity 0.6234 NPC260045
Remote Similarity 0.6234 NPC49577
Remote Similarity 0.6234 NPC151706
Remote Similarity 0.6234 NPC9687

Drug Structure

External Identifiers

TTD   DAP000865
DrugBank   DB01041
ChEMBL   CHEMBL468
IUPHAR/BPS   7327
PharmaGKB   PA451644
KEGG Drug   D00754
PubChem CID   5426
ChEBI   74947
CAS Number  50-35-1

Drug Properties

Molecular Weight  258.06
ALogP  -2.0199
MLogP  2.23
XLogP  1.355
HDA  6
HBD  1
Rotatable Bonds  2
TPSA  87.04
RO5 Violation  0