NPASS drugs

Drug Information

Drug ID:	NPD7067
Drug Name:	Osimertinib Mesylate
Molecular Formula:	C28H33N7O2.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.C=CC(=Nc1cc(Nc2nccc(n2)c2cn(c3c2cccc3)C)c(cc1N(CCN(C)C)C)OC)O
Standard InCHI:	InChI=1S/C28H33N7O2.CH4O3S/c1-7-27(36)30-22-16-23(26(37-6)17-25(22)34(4)15-14-33(2)3)32-28-29-13-12-21(31-28)20-18-35(5)24-11-9-8-10-19(20)24;1-5(2,3)4/h7-13,16-18H,1,14-15H2,2-6H3,(H,30,36)(H,29,31,32);1H3,(H,2,3,4)
Standard InCHIKey:	FUKSNUHSJBTCFJ-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7067

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	553
0.1-0.2	5227
0.2-0.3	7915
0.3-0.4	12052
0.4-0.5	2438
0.5-0.6	1721
0.6-0.7	866
0.7-0.8	117
0.8-0.85	1
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	0.8276	NPC30540
Intermediate Similarity	0.7819	NPC472066
Intermediate Similarity	0.7819	NPC472031
Intermediate Similarity	0.7819	NPC472067
Intermediate Similarity	0.7778	NPC314954
Intermediate Similarity	0.7759	NPC130570
Intermediate Similarity	0.7739	NPC193267
Intermediate Similarity	0.7739	NPC213530
Intermediate Similarity	0.7737	NPC472068
Intermediate Similarity	0.7692	NPC132631
Intermediate Similarity	0.7692	NPC103687
Intermediate Similarity	0.7668	NPC475774
Intermediate Similarity	0.7634	NPC285558
Intermediate Similarity	0.7621	NPC167860
Intermediate Similarity	0.7621	NPC123976
Intermediate Similarity	0.7613	NPC19872
Intermediate Similarity	0.7605	NPC469554
Intermediate Similarity	0.7578	NPC232727
Intermediate Similarity	0.7555	NPC26679
Intermediate Similarity	0.7534	NPC176538
Intermediate Similarity	0.7534	NPC315957
Intermediate Similarity	0.7532	NPC8022
Intermediate Similarity	0.7532	NPC470799
Intermediate Similarity	0.7531	NPC101543
Intermediate Similarity	0.7511	NPC476138
Intermediate Similarity	0.7511	NPC245816
Intermediate Similarity	0.75	NPC56271
Intermediate Similarity	0.75	NPC39092
Intermediate Similarity	0.75	NPC185782
Intermediate Similarity	0.7478	NPC475070
Intermediate Similarity	0.7477	NPC267928
Intermediate Similarity	0.7467	NPC5145
Intermediate Similarity	0.7447	NPC310118
Intermediate Similarity	0.7429	NPC295452
Intermediate Similarity	0.7429	NPC171393
Intermediate Similarity	0.7424	NPC174672
Intermediate Similarity	0.7417	NPC160666
Intermediate Similarity	0.7403	NPC471603
Intermediate Similarity	0.7397	NPC472289
Intermediate Similarity	0.738	NPC287208
Intermediate Similarity	0.7378	NPC121772
Intermediate Similarity	0.7366	NPC295228
Intermediate Similarity	0.7364	NPC473185
Intermediate Similarity	0.7359	NPC208284
Intermediate Similarity	0.7357	NPC223427
Intermediate Similarity	0.7348	NPC469589
Intermediate Similarity	0.7348	NPC174758
Intermediate Similarity	0.7342	NPC307963
Intermediate Similarity	0.7328	NPC316756
Intermediate Similarity	0.7308	NPC170114
Intermediate Similarity	0.7304	NPC82548
Intermediate Similarity	0.7304	NPC476465
Intermediate Similarity	0.7304	NPC477111
Intermediate Similarity	0.73	NPC60621
Intermediate Similarity	0.7296	NPC471080
Intermediate Similarity	0.7296	NPC469592
Intermediate Similarity	0.7296	NPC162530
Intermediate Similarity	0.7292	NPC110151
Intermediate Similarity	0.7284	NPC242923
Intermediate Similarity	0.7265	NPC470549
Intermediate Similarity	0.7257	NPC132642
Intermediate Similarity	0.7253	NPC94157
Intermediate Similarity	0.7252	NPC92111
Intermediate Similarity	0.7251	NPC26543
Intermediate Similarity	0.7234	NPC477110
Intermediate Similarity	0.7222	NPC476287
Intermediate Similarity	0.7215	NPC17565
Intermediate Similarity	0.7207	NPC76748
Intermediate Similarity	0.7206	NPC477861
Intermediate Similarity	0.72	NPC13880
Intermediate Similarity	0.72	NPC251090
Intermediate Similarity	0.7179	NPC316981
Intermediate Similarity	0.7173	NPC469594
Intermediate Similarity	0.7173	NPC173080
Intermediate Similarity	0.7167	NPC11464
Intermediate Similarity	0.7167	NPC65277
Intermediate Similarity	0.7162	NPC296527
Intermediate Similarity	0.7161	NPC274982
Intermediate Similarity	0.7149	NPC187145
Intermediate Similarity	0.7149	NPC266931
Intermediate Similarity	0.7149	NPC329747
Intermediate Similarity	0.7143	NPC141053
Intermediate Similarity	0.7143	NPC180504
Intermediate Similarity	0.7143	NPC477113
Intermediate Similarity	0.7131	NPC304926
Intermediate Similarity	0.7131	NPC476041
Intermediate Similarity	0.7131	NPC475253
Intermediate Similarity	0.7126	NPC473183
Intermediate Similarity	0.7124	NPC242209
Intermediate Similarity	0.7107	NPC2497
Intermediate Similarity	0.7105	NPC476167
Intermediate Similarity	0.71	NPC470500
Intermediate Similarity	0.7082	NPC63109
Intermediate Similarity	0.7082	NPC475910
Intermediate Similarity	0.7071	NPC473179
Intermediate Similarity	0.7071	NPC308906
Intermediate Similarity	0.7071	NPC250178
Intermediate Similarity	0.7069	NPC472111
Intermediate Similarity	0.7067	NPC324149
Intermediate Similarity	0.7061	NPC192315
Intermediate Similarity	0.7061	NPC260434
Intermediate Similarity	0.7056	NPC200836
Intermediate Similarity	0.7054	NPC74619
Intermediate Similarity	0.7045	NPC473184
Intermediate Similarity	0.7028	NPC101350
Intermediate Similarity	0.7026	NPC165349
Intermediate Similarity	0.7026	NPC264166
Intermediate Similarity	0.7026	NPC274291
Intermediate Similarity	0.7026	NPC329708
Intermediate Similarity	0.7026	NPC47059
Intermediate Similarity	0.7026	NPC118832
Intermediate Similarity	0.7025	NPC122436
Intermediate Similarity	0.7013	NPC470678
Intermediate Similarity	0.7008	NPC63971
Intermediate Similarity	0.7008	NPC6215
Intermediate Similarity	0.7008	NPC91868
Intermediate Similarity	0.7	NPC292958
Intermediate Similarity	0.7	NPC329793
Remote Similarity	0.6991	NPC99666
Remote Similarity	0.6988	NPC235685
Remote Similarity	0.6987	NPC473513
Remote Similarity	0.6983	NPC280272
Remote Similarity	0.6983	NPC53144
Remote Similarity	0.698	NPC471762
Remote Similarity	0.698	NPC66777
Remote Similarity	0.6977	NPC53534
Remote Similarity	0.6976	NPC24802
Remote Similarity	0.6969	NPC471891
Remote Similarity	0.6967	NPC214980
Remote Similarity	0.6967	NPC227908
Remote Similarity	0.6964	NPC46580
Remote Similarity	0.6957	NPC287437
Remote Similarity	0.6943	NPC243834
Remote Similarity	0.6943	NPC70956
Remote Similarity	0.694	NPC211813
Remote Similarity	0.6939	NPC157931
Remote Similarity	0.6939	NPC257851
Remote Similarity	0.6933	NPC478074
Remote Similarity	0.6933	NPC110741
Remote Similarity	0.6923	NPC476451
Remote Similarity	0.692	NPC171171
Remote Similarity	0.6913	NPC239954
Remote Similarity	0.6906	NPC84478
Remote Similarity	0.6906	NPC284678
Remote Similarity	0.6897	NPC470586
Remote Similarity	0.6894	NPC193777
Remote Similarity	0.6892	NPC144114
Remote Similarity	0.6892	NPC477891
Remote Similarity	0.6892	NPC118776
Remote Similarity	0.6892	NPC161887
Remote Similarity	0.6891	NPC202605
Remote Similarity	0.6891	NPC112206
Remote Similarity	0.6886	NPC106937
Remote Similarity	0.6886	NPC198673
Remote Similarity	0.6883	NPC128823
Remote Similarity	0.6882	NPC152620
Remote Similarity	0.688	NPC36229
Remote Similarity	0.688	NPC16452
Remote Similarity	0.688	NPC476581
Remote Similarity	0.6878	NPC471304
Remote Similarity	0.6875	NPC152768
Remote Similarity	0.6875	NPC314002
Remote Similarity	0.6875	NPC148183
Remote Similarity	0.687	NPC77555
Remote Similarity	0.6867	NPC199277
Remote Similarity	0.6867	NPC135887
Remote Similarity	0.6864	NPC18348
Remote Similarity	0.6861	NPC176127
Remote Similarity	0.6857	NPC125597
Remote Similarity	0.6856	NPC131017
Remote Similarity	0.6853	NPC249040
Remote Similarity	0.6851	NPC323345
Remote Similarity	0.6851	NPC470164
Remote Similarity	0.685	NPC477795
Remote Similarity	0.685	NPC477805
Remote Similarity	0.685	NPC477806
Remote Similarity	0.685	NPC477796
Remote Similarity	0.6844	NPC314573
Remote Similarity	0.684	NPC168911
Remote Similarity	0.6838	NPC81175
Remote Similarity	0.6838	NPC162484
Remote Similarity	0.6835	NPC164664
Remote Similarity	0.6831	NPC477533
Remote Similarity	0.6831	NPC472099
Remote Similarity	0.683	NPC204717
Remote Similarity	0.682	NPC296482
Remote Similarity	0.682	NPC202768
Remote Similarity	0.682	NPC53069
Remote Similarity	0.6818	NPC303658
Remote Similarity	0.6812	NPC84853
Remote Similarity	0.681	NPC18487
Remote Similarity	0.681	NPC476582
Remote Similarity	0.681	NPC4071
Remote Similarity	0.681	NPC476578
Remote Similarity	0.6807	NPC85273
Remote Similarity	0.6803	NPC473317
Remote Similarity	0.6795	NPC475085
Remote Similarity	0.6795	NPC475112
Remote Similarity	0.6795	NPC295898
Remote Similarity	0.6795	NPC291535

Drug Structure

NPD7067 OpenBabel08211711362D 45 47 0 0 0 0 0 0 0 0999 V2000 2.2321 -0.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6035 -3.1648 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7707 -0.7079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7488 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4617 -1.6590 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4180 -1.2431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9398 -3.8034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1308 -2.4021 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1090 -2.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -4.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -4.8966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -3.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -6.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.3966 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.6090 -3.0602 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -1.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.3966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.8966 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.8966 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -2.3966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.8966 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.0306 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 33 1 0 0 0 0 3 33 1 0 0 0 0 4 34 1 0 0 0 0 5 35 1 0 0 0 0 6 37 1 0 0 0 0 7 27 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 19 2 0 0 0 0 11 24 2 0 0 0 0 12 13 2 0 0 0 0 12 21 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 21 31 2 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 23 26 2 0 0 0 0 23 32 1 0 0 0 0 24 35 1 0 0 0 0 25 34 1 0 0 0 0 26 37 1 0 0 0 0 27 30 2 3 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 32 43 1 0 0 0 0 36 44 1 0 0 0 0 38 42 1 0 0 0 0 39 42 1 0 0 0 0 39 45 1 0 0 0 0 40 42 2 0 0 0 0 41 42 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	499.27
ALogP	0.519
MLogP	3.55
XLogP	4.031
HDA	8
HBD	2
Rotatable Bonds	16
TPSA	91.04
RO5 Violation	0