NPASS drugs

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/c222-14-6-5-13(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/h24-7,9,17,26-27,30H,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.

Range	Similarity Score Range
0-0.1	224
0.1-0.2	1538
0.2-0.3	8938
0.3-0.4	12261
0.4-0.5	5632
0.5-0.6	1967
0.6-0.7	300
0.7-0.8	30
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD33 OpenBabel08201723032D 76 81 0 0 1 0 0 0 0 0999 V2000 1.2071 -0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1730 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8992 -6.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3296 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2956 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1921 -5.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7588 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6745 -7.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6404 -7.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0708 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9674 -6.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2262 -6.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4319 -1.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7438 -4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7779 -4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 -3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3978 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9686 -2.8449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 6.0015 -7.2262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 -4.7767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 9.3475 -8.1228 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 1.7247 -2.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5191 -5.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3978 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8461 -4.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 -1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0546 -0.6895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3475 -1.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0206 -0.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.7468 -6.4497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.1772 -2.6554 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1431 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0397 -5.7426 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6063 -2.3625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.5220 -7.6745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2453 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2453 -3.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.4879 -7.4157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9183 -3.6213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.8502 -3.1037 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8149 -6.9674 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.0737 -6.0015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2794 -1.9142 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 17.5914 -4.0696 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.6254 -4.3284 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.9524 -3.8801 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2453 -2.1730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.8161 -2.8449 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 15.8490 -7.2262 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 18.2985 -4.7767 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 19.1950 -8.1228 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 11.5723 -2.6213 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3666 -5.2944 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.2453 -3.1730 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 14.6936 -4.8461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.9865 -1.2071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -11.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.6228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -11.1228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -12.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -11.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.1228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -11.6228 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5532 -5.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8461 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8311 -3.5872 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4007 -5.5532 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6936 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -11.6228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -11.1228 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 4 7 2 0 0 0 0 4 12 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 14 1 0 0 0 0 7 16 1 0 0 0 0 8 26 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 21 1 0 0 0 0 10 28 1 0 0 0 0 11 21 1 0 0 0 0 11 28 1 0 0 0 0 12 25 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 27 1 0 0 0 0 17 3 1 1 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 19 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 20 29 2 0 0 0 0 21 30 1 0 0 0 0 26 69 1 0 0 0 0 27 70 1 0 0 0 0 30 71 1 0 0 0 0 31 32 1 0 0 0 0 31 33 1 0 0 0 0 32 38 1 0 0 0 0 34 37 2 0 0 0 0 34 42 1 0 0 0 0 35 36 2 0 0 0 0 35 43 1 0 0 0 0 36 44 1 0 0 0 0 37 46 1 0 0 0 0 38 56 1 0 0 0 0 39 42 2 0 0 0 0 39 45 1 0 0 0 0 40 51 1 0 0 0 0 40 58 1 0 0 0 0 41 51 1 0 0 0 0 41 58 1 0 0 0 0 42 55 1 0 0 0 0 43 49 2 0 0 0 0 43 50 1 0 0 0 0 44 48 2 0 0 0 0 44 52 1 0 0 0 0 45 46 2 0 0 0 0 45 53 1 0 0 0 0 46 57 1 0 0 0 0 47 33 1 1 0 0 0 47 51 1 0 0 0 0 47 56 1 0 0 0 0 48 49 1 0 0 0 0 48 54 1 0 0 0 0 49 57 1 0 0 0 0 50 58 1 0 0 0 0 50 59 2 0 0 0 0 51 60 1 0 0 0 0 56 72 1 0 0 0 0 57 73 1 0 0 0 0 60 74 1 0 0 0 0 61 62 2 0 0 0 0 61 63 1 0 0 0 0 62 64 1 0 0 0 0 63 65 2 0 0 0 0 63 66 1 0 0 0 0 64 67 2 0 0 0 0 64 68 1 0 0 0 0 66 75 1 0 0 0 0 68 76 1 0 0 0 0 M END $$$$

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