Drug Information

Drug ID:  NPD2876
Drug Name:  Ib-Meca
Molecular Formula:  C18H19IN6O4
Canonical SMILES:  CN=C([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2NCc1cccc(c1)I)O
Standard InCHI:  InChI=1S/C18H19IN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-3-2-4-10(19)5-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18+/m0/s1
Standard InCHIKey:  HUJXGQILHAUCCV-MOROJQBDSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD2876

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 0.88 NPC250178
Intermediate Similarity 0.8381 NPC160666
Intermediate Similarity 0.8178 NPC158055
Intermediate Similarity 0.8066 NPC107160
Intermediate Similarity 0.7788 NPC21461
Intermediate Similarity 0.776 NPC239737
Intermediate Similarity 0.7487 NPC313514
Intermediate Similarity 0.7459 NPC469975
Intermediate Similarity 0.7344 NPC168702
Intermediate Similarity 0.7344 NPC125659
Intermediate Similarity 0.7308 NPC189068
Intermediate Similarity 0.7268 NPC309832
Intermediate Similarity 0.7268 NPC219313
Intermediate Similarity 0.7253 NPC107374
Intermediate Similarity 0.7253 NPC21448
Intermediate Similarity 0.7253 NPC156461
Intermediate Similarity 0.7213 NPC164665
Intermediate Similarity 0.7174 NPC269827
Intermediate Similarity 0.7157 NPC317054
Intermediate Similarity 0.7151 NPC150853
Intermediate Similarity 0.7143 NPC150447
Intermediate Similarity 0.7143 NPC229974
Intermediate Similarity 0.7075 NPC103388
Intermediate Similarity 0.7074 NPC207633
Intermediate Similarity 0.7071 NPC313897
Intermediate Similarity 0.7037 NPC302778
Intermediate Similarity 0.7037 NPC212551
Intermediate Similarity 0.7033 NPC209525
Intermediate Similarity 0.7033 NPC317821
Intermediate Similarity 0.7033 NPC161659
Intermediate Similarity 0.7026 NPC33382
Intermediate Similarity 0.7021 NPC211025
Intermediate Similarity 0.7021 NPC185991
Intermediate Similarity 0.7021 NPC85689
Intermediate Similarity 0.7 NPC174802
Remote Similarity 0.6984 NPC321814
Remote Similarity 0.6984 NPC472816
Remote Similarity 0.6963 NPC224076
Remote Similarity 0.6957 NPC314152
Remote Similarity 0.695 NPC189261
Remote Similarity 0.6947 NPC130586
Remote Similarity 0.6947 NPC164952
Remote Similarity 0.6927 NPC226245
Remote Similarity 0.6923 NPC238945
Remote Similarity 0.6919 NPC222174
Remote Similarity 0.6885 NPC129756
Remote Similarity 0.6878 NPC62510
Remote Similarity 0.6862 NPC121222
Remote Similarity 0.6842 NPC161224
Remote Similarity 0.6839 NPC316618
Remote Similarity 0.6808 NPC474767
Remote Similarity 0.6804 NPC195140
Remote Similarity 0.6753 NPC93365
Remote Similarity 0.6753 NPC54320
Remote Similarity 0.6753 NPC311197
Remote Similarity 0.6753 NPC313754
Remote Similarity 0.6751 NPC323091
Remote Similarity 0.6739 NPC115595
Remote Similarity 0.6739 NPC69843
Remote Similarity 0.6737 NPC136349
Remote Similarity 0.6733 NPC326529
Remote Similarity 0.6719 NPC328479
Remote Similarity 0.6712 NPC71238
Remote Similarity 0.6701 NPC52238
Remote Similarity 0.67 NPC324198
Remote Similarity 0.67 NPC319100
Remote Similarity 0.6695 NPC223223
Remote Similarity 0.6667 NPC471603
Remote Similarity 0.6667 NPC130570
Remote Similarity 0.6652 NPC476492
Remote Similarity 0.6649 NPC33996
Remote Similarity 0.6622 NPC54981
Remote Similarity 0.6618 NPC472109
Remote Similarity 0.6618 NPC472110
Remote Similarity 0.6617 NPC290959
Remote Similarity 0.6617 NPC326082
Remote Similarity 0.6609 NPC89987
Remote Similarity 0.6582 NPC120070
Remote Similarity 0.6547 NPC320968
Remote Similarity 0.6541 NPC320818
Remote Similarity 0.654 NPC472289
Remote Similarity 0.6528 NPC149708
Remote Similarity 0.6522 NPC64216
Remote Similarity 0.6517 NPC261595
Remote Similarity 0.6517 NPC325906
Remote Similarity 0.6515 NPC138018
Remote Similarity 0.6514 NPC276373
Remote Similarity 0.6514 NPC54537
Remote Similarity 0.6512 NPC292361
Remote Similarity 0.6508 NPC74306
Remote Similarity 0.6508 NPC315642
Remote Similarity 0.65 NPC71079
Remote Similarity 0.6489 NPC282247
Remote Similarity 0.6486 NPC314957
Remote Similarity 0.6485 NPC324033
Remote Similarity 0.6485 NPC321458
Remote Similarity 0.6484 NPC5802
Remote Similarity 0.648 NPC472834
Remote Similarity 0.6476 NPC188387
Remote Similarity 0.6476 NPC163421
Remote Similarity 0.6473 NPC133261
Remote Similarity 0.6473 NPC242923
Remote Similarity 0.6468 NPC474217
Remote Similarity 0.6468 NPC324484
Remote Similarity 0.6456 NPC472122
Remote Similarity 0.6456 NPC24594
Remote Similarity 0.6455 NPC157821
Remote Similarity 0.6436 NPC85918
Remote Similarity 0.6434 NPC472067
Remote Similarity 0.6434 NPC472031
Remote Similarity 0.6434 NPC472066
Remote Similarity 0.6429 NPC24589
Remote Similarity 0.6422 NPC98371
Remote Similarity 0.6422 NPC313884
Remote Similarity 0.642 NPC472068
Remote Similarity 0.6416 NPC54744
Remote Similarity 0.6415 NPC78941
Remote Similarity 0.6415 NPC282458
Remote Similarity 0.6414 NPC476297
Remote Similarity 0.6414 NPC476219
Remote Similarity 0.6411 NPC314394
Remote Similarity 0.6404 NPC278366
Remote Similarity 0.6404 NPC127730
Remote Similarity 0.639 NPC171393
Remote Similarity 0.639 NPC295452
Remote Similarity 0.639 NPC39092
Remote Similarity 0.6388 NPC50511
Remote Similarity 0.6386 NPC78375
Remote Similarity 0.6386 NPC469813
Remote Similarity 0.6386 NPC476446
Remote Similarity 0.6381 NPC472108
Remote Similarity 0.6381 NPC139291
Remote Similarity 0.6378 NPC282531
Remote Similarity 0.6364 NPC477805
Remote Similarity 0.6364 NPC469308
Remote Similarity 0.6364 NPC477806
Remote Similarity 0.6364 NPC477796
Remote Similarity 0.6364 NPC187827
Remote Similarity 0.6364 NPC471506
Remote Similarity 0.6364 NPC472105
Remote Similarity 0.6364 NPC473585
Remote Similarity 0.6364 NPC477795
Remote Similarity 0.636 NPC177996
Remote Similarity 0.636 NPC147983
Remote Similarity 0.6348 NPC308906
Remote Similarity 0.6337 NPC470203
Remote Similarity 0.6327 NPC114209
Remote Similarity 0.6311 NPC470498
Remote Similarity 0.6303 NPC48938
Remote Similarity 0.6293 NPC319456
Remote Similarity 0.6287 NPC470204
Remote Similarity 0.6277 NPC61198
Remote Similarity 0.6267 NPC116555
Remote Similarity 0.6263 NPC296437
Remote Similarity 0.6261 NPC155143
Remote Similarity 0.6261 NPC267811
Remote Similarity 0.6261 NPC193761
Remote Similarity 0.6261 NPC476874
Remote Similarity 0.626 NPC471564
Remote Similarity 0.6256 NPC233936
Remote Similarity 0.6244 NPC15102
Remote Similarity 0.6244 NPC265111
Remote Similarity 0.624 NPC472207
Remote Similarity 0.6239 NPC478158
Remote Similarity 0.6238 NPC300238
Remote Similarity 0.6238 NPC141377
Remote Similarity 0.6234 NPC281049
Remote Similarity 0.6233 NPC230805
Remote Similarity 0.6227 NPC470499
Remote Similarity 0.6225 NPC314882
Remote Similarity 0.6225 NPC40779
Remote Similarity 0.6223 NPC262926
Remote Similarity 0.6218 NPC475859
Remote Similarity 0.6218 NPC475969
Remote Similarity 0.6218 NPC474877
Remote Similarity 0.6216 NPC475506
Remote Similarity 0.6212 NPC321052
Remote Similarity 0.6211 NPC5145
Remote Similarity 0.6199 NPC100321
Remote Similarity 0.619 NPC326575
Remote Similarity 0.619 NPC477114
Remote Similarity 0.6186 NPC89147
Remote Similarity 0.6186 NPC476521
Remote Similarity 0.6186 NPC274384
Remote Similarity 0.6185 NPC476493
Remote Similarity 0.6184 NPC164664
Remote Similarity 0.6179 NPC477891
Remote Similarity 0.6176 NPC470729
Remote Similarity 0.6176 NPC477176
Remote Similarity 0.6176 NPC225018
Remote Similarity 0.6176 NPC477175
Remote Similarity 0.6176 NPC470730
Remote Similarity 0.6171 NPC470497
Remote Similarity 0.6167 NPC63279
Remote Similarity 0.6167 NPC162860
Remote Similarity 0.6166 NPC476528
Remote Similarity 0.6166 NPC476433
Remote Similarity 0.6165 NPC49217
Remote Similarity 0.6154 NPC476686
Remote Similarity 0.6154 NPC473640

Drug Structure

External Identifiers

TTD   DNC000764
DrugBank   DB05511
ChEMBL   CHEMBL119709
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   123683
ChEBI   73286
CAS Number  152918-18-8

Drug Properties

Molecular Weight  510.05
ALogP  -0.4915
MLogP  2.23
XLogP  2.021
HDA  10
HBD  4
Rotatable Bonds  10
TPSA  137.91
RO5 Violation  0