Drug Information

Drug ID:  NPD33
Drug Name:  Cobimetinib Fumarate
Molecular Formula:  2C21H21F3IN3O2.C4H4O4
Canonical SMILES:  Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCCN1.Ic1ccc(c(c1)F)Nc1c(ccc(c1F)F)C(=O)N1CC(C1)(O)[C@@H]1CCCCN1.OC(=O)/C=C/C(=O)O
Standard InCHI:  InChI=1S/2C21H21F3IN3O2.C4H4O4/c2*22-14-6-5-13(19(18(14)24)27-16-7-4-12(25)9-15(16)23)20(29)28-10-21(30,11-28)17-3-1-2-8-26-17;5-3(6)1-2-4(7)8/h2*4-7,9,17,26-27,30H,1-3,8,10-11H2;1-2H,(H,5,6)(H,7,8)/b;;2-1+/t2*17-;/m00./s1
Standard InCHIKey:  RESIMIUSNACMNW-BXRWSSRYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD33

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 0.7568 NPC268534
Intermediate Similarity 0.756 NPC138293
Intermediate Similarity 0.756 NPC113056
Intermediate Similarity 0.7484 NPC316104
Intermediate Similarity 0.7484 NPC162417
Intermediate Similarity 0.7356 NPC470548
Intermediate Similarity 0.733 NPC475094
Intermediate Similarity 0.7241 NPC318183
Intermediate Similarity 0.7241 NPC292265
Intermediate Similarity 0.7233 NPC122553
Intermediate Similarity 0.7205 NPC471164
Intermediate Similarity 0.7205 NPC43477
Intermediate Similarity 0.7186 NPC117032
Intermediate Similarity 0.7184 NPC472118
Intermediate Similarity 0.7176 NPC154478
Intermediate Similarity 0.7168 NPC182131
Intermediate Similarity 0.716 NPC84317
Intermediate Similarity 0.7152 NPC257490
Intermediate Similarity 0.7151 NPC189116
Intermediate Similarity 0.7143 NPC355
Intermediate Similarity 0.7135 NPC309531
Intermediate Similarity 0.7135 NPC472102
Intermediate Similarity 0.7086 NPC179605
Intermediate Similarity 0.7086 NPC279385
Intermediate Similarity 0.7051 NPC209389
Intermediate Similarity 0.7044 NPC253476
Intermediate Similarity 0.7039 NPC103292
Intermediate Similarity 0.7032 NPC322433
Intermediate Similarity 0.702 NPC177684
Intermediate Similarity 0.702 NPC291962
Remote Similarity 0.6994 NPC2823
Remote Similarity 0.6987 NPC307437
Remote Similarity 0.6987 NPC72473
Remote Similarity 0.6987 NPC58827
Remote Similarity 0.6974 NPC161956
Remote Similarity 0.6974 NPC258531
Remote Similarity 0.6974 NPC112373
Remote Similarity 0.6971 NPC279527
Remote Similarity 0.6971 NPC214960
Remote Similarity 0.6948 NPC254698
Remote Similarity 0.6927 NPC471743
Remote Similarity 0.6923 NPC470317
Remote Similarity 0.691 NPC177261
Remote Similarity 0.6905 NPC237649
Remote Similarity 0.6905 NPC300596
Remote Similarity 0.6899 NPC194562
Remote Similarity 0.6894 NPC300299
Remote Similarity 0.6878 NPC472539
Remote Similarity 0.6878 NPC472540
Remote Similarity 0.6878 NPC470787
Remote Similarity 0.6871 NPC83214
Remote Similarity 0.6848 NPC472241
Remote Similarity 0.6842 NPC472541
Remote Similarity 0.6842 NPC472542
Remote Similarity 0.6833 NPC475607
Remote Similarity 0.6829 NPC315051
Remote Similarity 0.6821 NPC225400
Remote Similarity 0.6818 NPC471130
Remote Similarity 0.68 NPC88970
Remote Similarity 0.6797 NPC226143
Remote Similarity 0.6796 NPC474081
Remote Similarity 0.6795 NPC192533
Remote Similarity 0.6786 NPC324445
Remote Similarity 0.6786 NPC472538
Remote Similarity 0.6786 NPC471155
Remote Similarity 0.6786 NPC470786
Remote Similarity 0.6782 NPC36495
Remote Similarity 0.6778 NPC475594
Remote Similarity 0.6774 NPC39818
Remote Similarity 0.6771 NPC106118
Remote Similarity 0.6766 NPC136002
Remote Similarity 0.6765 NPC144691
Remote Similarity 0.6758 NPC474041
Remote Similarity 0.6758 NPC475761
Remote Similarity 0.6757 NPC133003
Remote Similarity 0.6751 NPC270241
Remote Similarity 0.6744 NPC295021
Remote Similarity 0.6727 NPC207554
Remote Similarity 0.6727 NPC472243
Remote Similarity 0.6726 NPC472242
Remote Similarity 0.6705 NPC472117
Remote Similarity 0.6705 NPC472120
Remote Similarity 0.6705 NPC472101
Remote Similarity 0.6703 NPC14849
Remote Similarity 0.6702 NPC313293
Remote Similarity 0.6687 NPC173295
Remote Similarity 0.6687 NPC314431
Remote Similarity 0.6687 NPC316202
Remote Similarity 0.6685 NPC328611
Remote Similarity 0.6685 NPC248862
Remote Similarity 0.6667 NPC131450
Remote Similarity 0.6667 NPC204867
Remote Similarity 0.6667 NPC182057
Remote Similarity 0.6667 NPC147298
Remote Similarity 0.6629 NPC472106
Remote Similarity 0.6627 NPC130251
Remote Similarity 0.6614 NPC471195
Remote Similarity 0.6614 NPC471196
Remote Similarity 0.6613 NPC471742
Remote Similarity 0.6605 NPC207428
Remote Similarity 0.6591 NPC471122
Remote Similarity 0.6587 NPC471574
Remote Similarity 0.6584 NPC472245
Remote Similarity 0.657 NPC473329
Remote Similarity 0.6567 NPC72956
Remote Similarity 0.6566 NPC469560
Remote Similarity 0.6566 NPC471191
Remote Similarity 0.6559 NPC477159
Remote Similarity 0.6559 NPC470205
Remote Similarity 0.6559 NPC314659
Remote Similarity 0.6543 NPC17273
Remote Similarity 0.6543 NPC135601
Remote Similarity 0.6543 NPC141612
Remote Similarity 0.6536 NPC471124
Remote Similarity 0.6535 NPC153980
Remote Similarity 0.6535 NPC6865
Remote Similarity 0.6534 NPC61013
Remote Similarity 0.6534 NPC113946
Remote Similarity 0.6532 NPC314223
Remote Similarity 0.6527 NPC242933
Remote Similarity 0.6526 NPC324091
Remote Similarity 0.6524 NPC21429
Remote Similarity 0.6517 NPC176983
Remote Similarity 0.6509 NPC314287
Remote Similarity 0.6505 NPC197335
Remote Similarity 0.65 NPC285192
Remote Similarity 0.6497 NPC276085
Remote Similarity 0.6497 NPC193410
Remote Similarity 0.6495 NPC471199
Remote Similarity 0.6465 NPC295548
Remote Similarity 0.6464 NPC223595
Remote Similarity 0.6464 NPC167724
Remote Similarity 0.6464 NPC224970
Remote Similarity 0.6461 NPC68650
Remote Similarity 0.6461 NPC27904
Remote Similarity 0.6461 NPC248117
Remote Similarity 0.6456 NPC248601
Remote Similarity 0.6453 NPC471194
Remote Similarity 0.6453 NPC471193
Remote Similarity 0.6448 NPC285622
Remote Similarity 0.6443 NPC172170
Remote Similarity 0.6442 NPC316746
Remote Similarity 0.6441 NPC222029
Remote Similarity 0.6439 NPC471192
Remote Similarity 0.6438 NPC472244
Remote Similarity 0.6438 NPC470343
Remote Similarity 0.6425 NPC293458
Remote Similarity 0.6424 NPC474473
Remote Similarity 0.6421 NPC473815
Remote Similarity 0.642 NPC150863
Remote Similarity 0.6412 NPC308197
Remote Similarity 0.641 NPC316282
Remote Similarity 0.6407 NPC287358
Remote Similarity 0.6402 NPC40364
Remote Similarity 0.6398 NPC218594
Remote Similarity 0.6398 NPC99043
Remote Similarity 0.6395 NPC478039
Remote Similarity 0.6391 NPC22082
Remote Similarity 0.6391 NPC470301
Remote Similarity 0.6391 NPC186284
Remote Similarity 0.6391 NPC301760
Remote Similarity 0.6387 NPC284706
Remote Similarity 0.638 NPC280807
Remote Similarity 0.6374 NPC130797
Remote Similarity 0.6368 NPC87391
Remote Similarity 0.6368 NPC478075
Remote Similarity 0.6364 NPC471944
Remote Similarity 0.6349 NPC477003
Remote Similarity 0.6348 NPC104345
Remote Similarity 0.6348 NPC123241
Remote Similarity 0.6343 NPC154602
Remote Similarity 0.6339 NPC471943
Remote Similarity 0.6333 NPC282339
Remote Similarity 0.6333 NPC286871
Remote Similarity 0.6333 NPC99632
Remote Similarity 0.6329 NPC130931
Remote Similarity 0.6327 NPC291610
Remote Similarity 0.6322 NPC242000
Remote Similarity 0.6321 NPC92803
Remote Similarity 0.6319 NPC122235
Remote Similarity 0.6316 NPC469537
Remote Similarity 0.6316 NPC316141
Remote Similarity 0.6309 NPC167336
Remote Similarity 0.6302 NPC18890
Remote Similarity 0.6301 NPC264589
Remote Similarity 0.6292 NPC29285
Remote Similarity 0.6289 NPC475915
Remote Similarity 0.6284 NPC63047
Remote Similarity 0.6284 NPC475248
Remote Similarity 0.6283 NPC473615
Remote Similarity 0.628 NPC477432
Remote Similarity 0.628 NPC322064
Remote Similarity 0.6277 NPC298320
Remote Similarity 0.6277 NPC91179
Remote Similarity 0.6264 NPC254798
Remote Similarity 0.6263 NPC228835
Remote Similarity 0.625 NPC471123
Remote Similarity 0.625 NPC229484
Remote Similarity 0.625 NPC471197
Remote Similarity 0.6243 NPC476231

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  531.06
ALogP  -0.2412
MLogP  2.78
XLogP  4.653
HDA  5
HBD  3
Rotatable Bonds  10
TPSA  64.6
RO5 Violation  0