NPASS drugs

Drug Information

Drug ID:	NPD4349
Drug Name:	Lenvatinib Mesylate
Molecular Formula:	C21H19ClN4O4.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.COc1cc2nccc(c2cc1C(=N)O)Oc1ccc(c(c1)Cl)NC(=NC1CC1)O
Standard InCHI:	InChI=1S/C21H19ClN4O4.CH4O3S/c1-29-19-10-17-13(9-14(19)20(23)27)18(6-7-24-17)30-12-4-5-16(15(22)8-12)26-21(28)25-11-2-3-11;1-5(2,3)4/h4-11H,2-3H2,1H3,(H2,23,27)(H2,25,26,28);1H3,(H,2,3,4)
Standard InCHIKey:	HWLFIUUAYLEFCT-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4349

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	487
0.1-0.2	3481
0.2-0.3	9441
0.3-0.4	5485
0.4-0.5	9066
0.5-0.6	2195
0.6-0.7	660
0.7-0.8	75
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	0.7435	NPC11464
Intermediate Similarity	0.7434	NPC475085
Intermediate Similarity	0.7434	NPC475112
Intermediate Similarity	0.7434	NPC291535
Intermediate Similarity	0.7401	NPC162484
Intermediate Similarity	0.7371	NPC48353
Intermediate Similarity	0.7368	NPC285558
Intermediate Similarity	0.7366	NPC243834
Intermediate Similarity	0.7366	NPC70956
Intermediate Similarity	0.7362	NPC473822
Intermediate Similarity	0.735	NPC170114
Intermediate Similarity	0.7336	NPC476106
Intermediate Similarity	0.7333	NPC72211
Intermediate Similarity	0.7331	NPC213530
Intermediate Similarity	0.7331	NPC193267
Intermediate Similarity	0.7331	NPC56271
Intermediate Similarity	0.7308	NPC470549
Intermediate Similarity	0.7304	NPC193777
Intermediate Similarity	0.7289	NPC224928
Intermediate Similarity	0.7269	NPC315957
Intermediate Similarity	0.7269	NPC310118
Intermediate Similarity	0.726	NPC62069
Intermediate Similarity	0.7253	NPC208284
Intermediate Similarity	0.7244	NPC70259
Intermediate Similarity	0.7243	NPC201508
Intermediate Similarity	0.7238	NPC122463
Intermediate Similarity	0.7227	NPC174049
Intermediate Similarity	0.72	NPC205934
Intermediate Similarity	0.72	NPC43787
Intermediate Similarity	0.72	NPC131017
Intermediate Similarity	0.7197	NPC477532
Intermediate Similarity	0.7191	NPC266931
Intermediate Similarity	0.719	NPC110151
Intermediate Similarity	0.7172	NPC300114
Intermediate Similarity	0.7167	NPC201697
Intermediate Similarity	0.7166	NPC177056
Intermediate Similarity	0.7162	NPC232727
Intermediate Similarity	0.716	NPC252251
Intermediate Similarity	0.7149	NPC112206
Intermediate Similarity	0.7149	NPC202605
Intermediate Similarity	0.7149	NPC316981
Intermediate Similarity	0.7143	NPC329708
Intermediate Similarity	0.7143	NPC118832
Intermediate Similarity	0.7143	NPC274291
Intermediate Similarity	0.7143	NPC165349
Intermediate Similarity	0.7143	NPC264166
Intermediate Similarity	0.7143	NPC47059
Intermediate Similarity	0.7137	NPC167860
Intermediate Similarity	0.7137	NPC123976
Intermediate Similarity	0.7124	NPC475910
Intermediate Similarity	0.7124	NPC470931
Intermediate Similarity	0.7118	NPC329747
Intermediate Similarity	0.7114	NPC255800
Intermediate Similarity	0.7114	NPC96584
Intermediate Similarity	0.7102	NPC477531
Intermediate Similarity	0.7093	NPC13880
Intermediate Similarity	0.7093	NPC473053
Intermediate Similarity	0.7087	NPC267423
Intermediate Similarity	0.7087	NPC476044
Intermediate Similarity	0.7083	NPC477533
Intermediate Similarity	0.708	NPC307963
Intermediate Similarity	0.7071	NPC469594
Intermediate Similarity	0.7069	NPC36229
Intermediate Similarity	0.7069	NPC16452
Intermediate Similarity	0.7069	NPC476581
Intermediate Similarity	0.7068	NPC11408
Intermediate Similarity	0.7063	NPC78609
Intermediate Similarity	0.7061	NPC209174
Intermediate Similarity	0.7049	NPC473185
Intermediate Similarity	0.7032	NPC283152
Intermediate Similarity	0.7018	NPC251090
Intermediate Similarity	0.7018	NPC242209
Intermediate Similarity	0.7012	NPC217554
Intermediate Similarity	0.7009	NPC66083
Intermediate Similarity	0.7004	NPC289786
Remote Similarity	0.6996	NPC284141
Remote Similarity	0.6983	NPC60621
Remote Similarity	0.6975	NPC469592
Remote Similarity	0.6975	NPC471080
Remote Similarity	0.6975	NPC478074
Remote Similarity	0.697	NPC176538
Remote Similarity	0.6966	NPC472111
Remote Similarity	0.696	NPC195268
Remote Similarity	0.696	NPC133140
Remote Similarity	0.696	NPC99666
Remote Similarity	0.6953	NPC223427
Remote Similarity	0.6949	NPC209769
Remote Similarity	0.6948	NPC277351
Remote Similarity	0.6947	NPC76748
Remote Similarity	0.694	NPC31930
Remote Similarity	0.6939	NPC200888
Remote Similarity	0.6933	NPC46580
Remote Similarity	0.693	NPC79293
Remote Similarity	0.693	NPC279401
Remote Similarity	0.692	NPC94943
Remote Similarity	0.692	NPC295228
Remote Similarity	0.6916	NPC92111
Remote Similarity	0.6913	NPC153042
Remote Similarity	0.6909	NPC288943
Remote Similarity	0.6907	NPC477111
Remote Similarity	0.6907	NPC476465
Remote Similarity	0.6903	NPC296527
Remote Similarity	0.6901	NPC473179
Remote Similarity	0.6897	NPC11017
Remote Similarity	0.6897	NPC121772
Remote Similarity	0.6895	NPC475253
Remote Similarity	0.6886	NPC114335
Remote Similarity	0.6886	NPC141915
Remote Similarity	0.6886	NPC280964
Remote Similarity	0.6885	NPC118121
Remote Similarity	0.688	NPC469440
Remote Similarity	0.6878	NPC174672
Remote Similarity	0.6878	NPC469589
Remote Similarity	0.6877	NPC99891
Remote Similarity	0.6875	NPC190007
Remote Similarity	0.6862	NPC202768
Remote Similarity	0.6862	NPC53069
Remote Similarity	0.6862	NPC296482
Remote Similarity	0.6856	NPC132385
Remote Similarity	0.6855	NPC469792
Remote Similarity	0.6853	NPC476578
Remote Similarity	0.6853	NPC476582
Remote Similarity	0.6853	NPC4071
Remote Similarity	0.6851	NPC475070
Remote Similarity	0.6851	NPC137929
Remote Similarity	0.6851	NPC164374
Remote Similarity	0.6851	NPC470930
Remote Similarity	0.6846	NPC8022
Remote Similarity	0.6846	NPC288349
Remote Similarity	0.6846	NPC470799
Remote Similarity	0.6846	NPC477110
Remote Similarity	0.6842	NPC469390
Remote Similarity	0.684	NPC180504
Remote Similarity	0.6838	NPC199277
Remote Similarity	0.6838	NPC135887
Remote Similarity	0.683	NPC212535
Remote Similarity	0.6825	NPC473183
Remote Similarity	0.6824	NPC329793
Remote Similarity	0.6814	NPC61350
Remote Similarity	0.6807	NPC174758
Remote Similarity	0.6805	NPC235076
Remote Similarity	0.6803	NPC174760
Remote Similarity	0.68	NPC469554
Remote Similarity	0.68	NPC84478
Remote Similarity	0.6797	NPC208522
Remote Similarity	0.6792	NPC251160
Remote Similarity	0.6792	NPC26679
Remote Similarity	0.679	NPC23614
Remote Similarity	0.679	NPC100079
Remote Similarity	0.6783	NPC270515
Remote Similarity	0.6783	NPC106937
Remote Similarity	0.6778	NPC5145
Remote Similarity	0.6778	NPC290689
Remote Similarity	0.6773	NPC473105
Remote Similarity	0.6763	NPC162530
Remote Similarity	0.6761	NPC125597
Remote Similarity	0.6759	NPC6786
Remote Similarity	0.6752	NPC19872
Remote Similarity	0.6752	NPC234197
Remote Similarity	0.6751	NPC477113
Remote Similarity	0.6748	NPC280272
Remote Similarity	0.6747	NPC314954
Remote Similarity	0.6746	NPC473184
Remote Similarity	0.6744	NPC26850
Remote Similarity	0.6736	NPC185782
Remote Similarity	0.6735	NPC150239
Remote Similarity	0.6734	NPC214980
Remote Similarity	0.6733	NPC475720
Remote Similarity	0.6733	NPC101543
Remote Similarity	0.6733	NPC474192
Remote Similarity	0.6728	NPC177404
Remote Similarity	0.6726	NPC96890
Remote Similarity	0.6723	NPC193238
Remote Similarity	0.6722	NPC171409
Remote Similarity	0.6722	NPC96405
Remote Similarity	0.6721	NPC473041
Remote Similarity	0.6721	NPC204446
Remote Similarity	0.6721	NPC173080
Remote Similarity	0.6718	NPC91868
Remote Similarity	0.6718	NPC63971
Remote Similarity	0.6709	NPC470500
Remote Similarity	0.6708	NPC148183
Remote Similarity	0.6708	NPC471304
Remote Similarity	0.6708	NPC152768
Remote Similarity	0.6707	NPC198503
Remote Similarity	0.6707	NPC473317
Remote Similarity	0.6706	NPC477861
Remote Similarity	0.6696	NPC314002
Remote Similarity	0.6695	NPC66815
Remote Similarity	0.6694	NPC473449
Remote Similarity	0.6694	NPC46451
Remote Similarity	0.6693	NPC15406
Remote Similarity	0.6681	NPC326634
Remote Similarity	0.668	NPC87413
Remote Similarity	0.668	NPC162748
Remote Similarity	0.668	NPC169402
Remote Similarity	0.6667	NPC324149
Remote Similarity	0.6667	NPC475774
Remote Similarity	0.6667	NPC470018
Remote Similarity	0.6667	NPC49547

Drug Structure

NPD4349 OpenBabel08211705262D 40 42 0 0 0 0 0 0 0 0999 V2000 1.3660 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3923 -4.3660 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 7.4282 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 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 7.4282 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -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 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 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 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.0000 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 3.0981 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -4.5000 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 9.1603 -3.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 11 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 6 7 1 0 0 0 0 6 18 2 0 0 0 0 7 24 2 0 0 0 0 8 12 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 25 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 26 1 0 0 0 0 17 24 1 0 0 0 0 18 30 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 27 1 0 0 0 0 21 25 2 3 0 0 0 21 26 1 0 0 0 0 21 28 1 0 0 0 0 23 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 31 35 1 0 0 0 0 32 35 1 0 0 0 0 32 40 1 0 0 0 0 33 35 2 0 0 0 0 34 35 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	426.11
ALogP	-0.3562
MLogP	2.78
XLogP	4.175
HDA	6
HBD	4
Rotatable Bonds	11
TPSA	120.05
RO5 Violation	0