NPASS drugs

Drug Information

Drug ID:	NPD6466
Drug Name:	Trametinib Dimethyl Sulfoxide
Molecular Formula:	C26H23FIN5O4.C2H6OS
Canonical SMILES:	CC(=Nc1cccc(c1)n1c(=O)n(C2CC2)c(=O)c2c1c(C)c(=O)n(c2Nc1ccc(cc1F)I)C)O.CS(=O)C
Standard InCHI:	InChI=1S/C26H23FIN5O4.C2H6OS/c1-13-22-21(23(31(3)24(13)35)30-20-10-7-15(28)11-19(20)27)25(36)33(17-8-9-17)26(37)32(22)18-6-4-5-16(12-18)29-14(2)34;1-4(2)3/h4-7,10-12,17,30H,8-9H2,1-3H3,(H,29,34);1-2H3
Standard InCHIKey:	OQUFJVRYDFIQBW-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6466

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	186
0.1-0.2	3452
0.2-0.3	14093
0.3-0.4	9154
0.4-0.5	3087
0.5-0.6	850
0.6-0.7	67
0.7-0.8	1
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	0.7375	NPC117032
Remote Similarity	0.6584	NPC130251
Remote Similarity	0.6566	NPC109787
Remote Similarity	0.6512	NPC68650
Remote Similarity	0.6448	NPC307396
Remote Similarity	0.6438	NPC300299
Remote Similarity	0.642	NPC469560
Remote Similarity	0.6389	NPC14849
Remote Similarity	0.6369	NPC248862
Remote Similarity	0.6358	NPC276085
Remote Similarity	0.6358	NPC154478
Remote Similarity	0.6348	NPC355
Remote Similarity	0.6341	NPC186284
Remote Similarity	0.6341	NPC2823
Remote Similarity	0.6341	NPC301760
Remote Similarity	0.6341	NPC22082
Remote Similarity	0.6337	NPC84317
Remote Similarity	0.6331	NPC473329
Remote Similarity	0.6324	NPC135601
Remote Similarity	0.6324	NPC17273
Remote Similarity	0.6324	NPC141612
Remote Similarity	0.6319	NPC83214
Remote Similarity	0.6302	NPC106118
Remote Similarity	0.6301	NPC222029
Remote Similarity	0.6278	NPC328611
Remote Similarity	0.6276	NPC225400
Remote Similarity	0.6268	NPC291610
Remote Similarity	0.6265	NPC469537
Remote Similarity	0.6264	NPC147298
Remote Similarity	0.6264	NPC131450
Remote Similarity	0.6264	NPC182057
Remote Similarity	0.6244	NPC472538
Remote Similarity	0.6244	NPC471155
Remote Similarity	0.6244	NPC470786
Remote Similarity	0.6242	NPC252794
Remote Similarity	0.6241	NPC75496
Remote Similarity	0.623	NPC472540
Remote Similarity	0.623	NPC472539
Remote Similarity	0.623	NPC470787
Remote Similarity	0.6222	NPC242269
Remote Similarity	0.6212	NPC270241
Remote Similarity	0.6199	NPC154602
Remote Similarity	0.6198	NPC472542
Remote Similarity	0.6198	NPC472541
Remote Similarity	0.619	NPC276430
Remote Similarity	0.6184	NPC313449
Remote Similarity	0.6173	NPC316104
Remote Similarity	0.6173	NPC162417
Remote Similarity	0.6167	NPC292265
Remote Similarity	0.6158	NPC138293
Remote Similarity	0.6158	NPC113056
Remote Similarity	0.6149	NPC53044
Remote Similarity	0.6127	NPC295021
Remote Similarity	0.6105	NPC66936
Remote Similarity	0.6098	NPC471123
Remote Similarity	0.6077	NPC318183
Remote Similarity	0.6049	NPC476685
Remote Similarity	0.6049	NPC476689
Remote Similarity	0.6049	NPC476687
Remote Similarity	0.6049	NPC207428
Remote Similarity	0.6048	NPC471164
Remote Similarity	0.6036	NPC136002
Remote Similarity	0.6034	NPC471130
Remote Similarity	0.6031	NPC471199
Remote Similarity	0.6026	NPC257490
Remote Similarity	0.6012	NPC243756
Remote Similarity	0.601	NPC295548
Remote Similarity	0.6	NPC474430
Remote Similarity	0.5988	NPC207554
Remote Similarity	0.5979	NPC473615
Remote Similarity	0.5978	NPC189116
Remote Similarity	0.5977	NPC285381
Remote Similarity	0.5972	NPC326792
Remote Similarity	0.5967	NPC475248
Remote Similarity	0.5967	NPC63047
Remote Similarity	0.5962	NPC279385
Remote Similarity	0.5962	NPC179605
Remote Similarity	0.5957	NPC2933
Remote Similarity	0.5957	NPC21429
Remote Similarity	0.5947	NPC229484
Remote Similarity	0.5946	NPC20322
Remote Similarity	0.5942	NPC248601
Remote Similarity	0.5932	NPC104345
Remote Similarity	0.5926	NPC259626
Remote Similarity	0.5926	NPC133003
Remote Similarity	0.5924	NPC103292
Remote Similarity	0.5924	NPC470548
Remote Similarity	0.5922	NPC88970
Remote Similarity	0.5916	NPC292675
Remote Similarity	0.5904	NPC256288
Remote Similarity	0.5901	NPC469949
Remote Similarity	0.5897	NPC291962
Remote Similarity	0.5897	NPC177684
Remote Similarity	0.5888	NPC192674
Remote Similarity	0.5886	NPC268534
Remote Similarity	0.5885	NPC128582
Remote Similarity	0.5882	NPC286994
Remote Similarity	0.5872	NPC324445
Remote Similarity	0.5868	NPC287358
Remote Similarity	0.5868	NPC122553
Remote Similarity	0.586	NPC258531
Remote Similarity	0.586	NPC112373
Remote Similarity	0.586	NPC161956
Remote Similarity	0.5858	NPC471574
Remote Similarity	0.5838	NPC254798
Remote Similarity	0.5833	NPC220698
Remote Similarity	0.5828	NPC472245
Remote Similarity	0.5824	NPC238499
Remote Similarity	0.5823	NPC475915
Remote Similarity	0.5819	NPC120070
Remote Similarity	0.5817	NPC296163
Remote Similarity	0.5817	NPC314141
Remote Similarity	0.5813	NPC285192
Remote Similarity	0.581	NPC36495
Remote Similarity	0.5806	NPC125416
Remote Similarity	0.5802	NPC145754
Remote Similarity	0.5802	NPC476950
Remote Similarity	0.5795	NPC122106
Remote Similarity	0.5787	NPC469536
Remote Similarity	0.5784	NPC177261
Remote Similarity	0.578	NPC470440
Remote Similarity	0.5778	NPC472102
Remote Similarity	0.5778	NPC309531
Remote Similarity	0.5772	NPC473498
Remote Similarity	0.5769	NPC31651
Remote Similarity	0.5769	NPC192209
Remote Similarity	0.5767	NPC150863
Remote Similarity	0.5763	NPC471132
Remote Similarity	0.5746	NPC469741
Remote Similarity	0.5743	NPC275467
Remote Similarity	0.5742	NPC471197
Remote Similarity	0.5742	NPC288232
Remote Similarity	0.5741	NPC322433
Remote Similarity	0.574	NPC315224
Remote Similarity	0.5738	NPC279527
Remote Similarity	0.5738	NPC214960
Remote Similarity	0.5737	NPC470205
Remote Similarity	0.5722	NPC471122
Remote Similarity	0.5722	NPC471195
Remote Similarity	0.5722	NPC471196
Remote Similarity	0.5714	NPC192533
Remote Similarity	0.5714	NPC267508
Remote Similarity	0.5714	NPC187036
Remote Similarity	0.5714	NPC471198
Remote Similarity	0.5707	NPC470003
Remote Similarity	0.5705	NPC143516
Remote Similarity	0.5699	NPC285622
Remote Similarity	0.5699	NPC161861
Remote Similarity	0.5698	NPC315257
Remote Similarity	0.5697	NPC231382
Remote Similarity	0.5696	NPC226143
Remote Similarity	0.5695	NPC302790
Remote Similarity	0.5691	NPC14325
Remote Similarity	0.5691	NPC28848
Remote Similarity	0.5687	NPC39818
Remote Similarity	0.5683	NPC471124
Remote Similarity	0.5674	NPC281094
Remote Similarity	0.5671	NPC209389
Remote Similarity	0.5667	NPC123241
Remote Similarity	0.5667	NPC130898
Remote Similarity	0.5667	NPC61013
Remote Similarity	0.5667	NPC474973
Remote Similarity	0.5667	NPC474804
Remote Similarity	0.5661	NPC475094
Remote Similarity	0.5659	NPC293458
Remote Similarity	0.5659	NPC472117
Remote Similarity	0.5654	NPC476817
Remote Similarity	0.5652	NPC229477
Remote Similarity	0.5644	NPC250476
Remote Similarity	0.5638	NPC471743
Remote Similarity	0.5637	NPC471191
Remote Similarity	0.5636	NPC280807
Remote Similarity	0.5636	NPC314431
Remote Similarity	0.5635	NPC193410
Remote Similarity	0.5632	NPC91179
Remote Similarity	0.5628	NPC478184
Remote Similarity	0.5625	NPC153980
Remote Similarity	0.5625	NPC71684
Remote Similarity	0.5625	NPC6865
Remote Similarity	0.5621	NPC325599
Remote Similarity	0.5619	NPC177996
Remote Similarity	0.5619	NPC147983
Remote Similarity	0.5612	NPC129909
Remote Similarity	0.5605	NPC470544
Remote Similarity	0.5604	NPC248117
Remote Similarity	0.56	NPC264589

Drug Structure

NPD6466 OpenBabel08211710072D 43 46 0 0 0 0 0 0 0 0999 V2000 7.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0622 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -6.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -9.3660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.8660 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 31 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 16 1 0 0 0 0 6 18 2 0 0 0 0 7 10 2 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 17 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 22 2 0 0 0 0 13 24 1 0 0 0 0 14 29 2 3 0 0 0 14 34 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 33 1 0 0 0 0 18 32 1 0 0 0 0 19 20 2 0 0 0 0 19 27 1 0 0 0 0 20 30 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 25 1 0 0 0 0 22 32 1 0 0 0 0 23 30 1 0 0 0 0 23 31 1 0 0 0 0 24 31 1 0 0 0 0 24 35 2 0 0 0 0 25 33 1 0 0 0 0 25 36 2 0 0 0 0 26 32 1 0 0 0 0 26 33 1 0 0 0 0 26 37 2 0 0 0 0 30 42 1 0 0 0 0 34 43 1 0 0 0 0 38 41 1 0 0 0 0 39 41 1 0 0 0 0 40 41 2 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	615.08
ALogP	0.2465
MLogP	3.11
XLogP	4.967
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	105.55
RO5 Violation	0