NPASS drugs

Drug Information

Drug ID:	NPD7214
Drug Name:	Lusutrombopag
Molecular Formula:	C29H32Cl2N2O5S
Canonical SMILES:	CCCCCCO[C@H](c1cccc(c1OC)c1csc(n1)N=C(c1cc(Cl)c(c(c1)Cl)/C=C(/C(=O)O)C)O)C
Standard InCHI:	InChI=1S/C29H32Cl2N2O5S/c1-5-6-7-8-12-38-18(3)20-10-9-11-21(26(20)37-4)25-16-39-29(32-25)33-27(34)19-14-23(30)22(24(31)15-19)13-17(2)28(35)36/h9-11,13-16,18H,5-8,12H2,1-4H3,(H,35,36)(H,32,33,34)/b17-13+/t18-/m0/s1
Standard InCHIKey:	NOZIJMHMKORZBA-KJCUYJGMSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7214

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	346
0.1-0.2	2180
0.2-0.3	9645
0.3-0.4	4649
0.4-0.5	12215
0.5-0.6	1730
0.6-0.7	125
0.7-0.8	0
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
Remote Similarity	0.6652	NPC238242
Remote Similarity	0.6613	NPC174760
Remote Similarity	0.6608	NPC249662
Remote Similarity	0.6498	NPC243834
Remote Similarity	0.6498	NPC70956
Remote Similarity	0.6492	NPC169402
Remote Similarity	0.649	NPC87413
Remote Similarity	0.6488	NPC476106
Remote Similarity	0.6468	NPC280964
Remote Similarity	0.6468	NPC141915
Remote Similarity	0.6468	NPC114335
Remote Similarity	0.6463	NPC168486
Remote Similarity	0.6463	NPC222592
Remote Similarity	0.6459	NPC470889
Remote Similarity	0.6448	NPC177056
Remote Similarity	0.6447	NPC283152
Remote Similarity	0.6414	NPC128115
Remote Similarity	0.6414	NPC150239
Remote Similarity	0.6411	NPC116238
Remote Similarity	0.6386	NPC3207
Remote Similarity	0.6379	NPC320394
Remote Similarity	0.6371	NPC79293
Remote Similarity	0.6371	NPC279401
Remote Similarity	0.6364	NPC475112
Remote Similarity	0.6364	NPC291535
Remote Similarity	0.6364	NPC475085
Remote Similarity	0.6335	NPC247803
Remote Similarity	0.6328	NPC187145
Remote Similarity	0.6327	NPC4687
Remote Similarity	0.6318	NPC300114
Remote Similarity	0.6311	NPC164374
Remote Similarity	0.6311	NPC137929
Remote Similarity	0.6301	NPC470931
Remote Similarity	0.6301	NPC39679
Remote Similarity	0.6289	NPC153467
Remote Similarity	0.6266	NPC72211
Remote Similarity	0.626	NPC193777
Remote Similarity	0.6241	NPC172355
Remote Similarity	0.6239	NPC62069
Remote Similarity	0.622	NPC300156
Remote Similarity	0.6208	NPC205934
Remote Similarity	0.6208	NPC43787
Remote Similarity	0.6207	NPC323198
Remote Similarity	0.6206	NPC184408
Remote Similarity	0.62	NPC310211
Remote Similarity	0.62	NPC308137
Remote Similarity	0.6196	NPC198503
Remote Similarity	0.6196	NPC280799
Remote Similarity	0.6196	NPC477532
Remote Similarity	0.6194	NPC249583
Remote Similarity	0.619	NPC288943
Remote Similarity	0.619	NPC148183
Remote Similarity	0.619	NPC152768
Remote Similarity	0.6183	NPC70259
Remote Similarity	0.6178	NPC315822
Remote Similarity	0.616	NPC473187
Remote Similarity	0.6148	NPC11017
Remote Similarity	0.6141	NPC131017
Remote Similarity	0.6138	NPC162484
Remote Similarity	0.6138	NPC317572
Remote Similarity	0.6135	NPC48353
Remote Similarity	0.6135	NPC251036
Remote Similarity	0.6124	NPC473449
Remote Similarity	0.6124	NPC166655
Remote Similarity	0.6122	NPC267423
Remote Similarity	0.612	NPC303951
Remote Similarity	0.6115	NPC274640
Remote Similarity	0.6109	NPC471593
Remote Similarity	0.6107	NPC128823
Remote Similarity	0.6102	NPC190007
Remote Similarity	0.6096	NPC23294
Remote Similarity	0.6092	NPC66083
Remote Similarity	0.609	NPC315411
Remote Similarity	0.6089	NPC304183
Remote Similarity	0.6089	NPC45190
Remote Similarity	0.6089	NPC26850
Remote Similarity	0.6089	NPC472111
Remote Similarity	0.6083	NPC469390
Remote Similarity	0.608	NPC469589
Remote Similarity	0.6078	NPC46561
Remote Similarity	0.6076	NPC94943
Remote Similarity	0.6075	NPC6786
Remote Similarity	0.6067	NPC188104
Remote Similarity	0.6067	NPC475844
Remote Similarity	0.6064	NPC321428
Remote Similarity	0.6063	NPC74969
Remote Similarity	0.6062	NPC471615
Remote Similarity	0.6062	NPC179287
Remote Similarity	0.6057	NPC314056
Remote Similarity	0.6057	NPC476044
Remote Similarity	0.6056	NPC11464
Remote Similarity	0.6055	NPC473179
Remote Similarity	0.605	NPC194040
Remote Similarity	0.6048	NPC315061
Remote Similarity	0.6047	NPC39500
Remote Similarity	0.6043	NPC140284
Remote Similarity	0.6043	NPC75609
Remote Similarity	0.6042	NPC106833
Remote Similarity	0.6042	NPC469497
Remote Similarity	0.6033	NPC475190
Remote Similarity	0.6032	NPC295898
Remote Similarity	0.6031	NPC472099
Remote Similarity	0.603	NPC471614
Remote Similarity	0.6027	NPC26872
Remote Similarity	0.6024	NPC118228
Remote Similarity	0.6021	NPC478012
Remote Similarity	0.602	NPC9482
Remote Similarity	0.6016	NPC475350
Remote Similarity	0.6016	NPC145178
Remote Similarity	0.6016	NPC14877
Remote Similarity	0.6016	NPC209769
Remote Similarity	0.6015	NPC477589
Remote Similarity	0.6015	NPC477587
Remote Similarity	0.6009	NPC177404
Remote Similarity	0.6008	NPC472098
Remote Similarity	0.6008	NPC223427
Remote Similarity	0.6008	NPC474688
Remote Similarity	0.6008	NPC42591
Remote Similarity	0.6008	NPC469440
Remote Similarity	0.6008	NPC477531
Remote Similarity	0.6008	NPC264176
Remote Similarity	0.6	NPC97746
Remote Similarity	0.6	NPC21638
Remote Similarity	0.6	NPC125597
Remote Similarity	0.6	NPC128751
Remote Similarity	0.5993	NPC478013
Remote Similarity	0.5992	NPC212535
Remote Similarity	0.5992	NPC252251
Remote Similarity	0.5992	NPC269367
Remote Similarity	0.5985	NPC474192
Remote Similarity	0.5985	NPC475720
Remote Similarity	0.5985	NPC144452
Remote Similarity	0.5984	NPC478074
Remote Similarity	0.5983	NPC84347
Remote Similarity	0.5983	NPC204385
Remote Similarity	0.5977	NPC202503
Remote Similarity	0.5976	NPC475910
Remote Similarity	0.5976	NPC210828
Remote Similarity	0.5976	NPC86834
Remote Similarity	0.5971	NPC41982
Remote Similarity	0.597	NPC477585
Remote Similarity	0.597	NPC209174
Remote Similarity	0.597	NPC477590
Remote Similarity	0.597	NPC477588
Remote Similarity	0.597	NPC477586
Remote Similarity	0.5969	NPC477533
Remote Similarity	0.5968	NPC135887
Remote Similarity	0.5968	NPC9894
Remote Similarity	0.5968	NPC199277
Remote Similarity	0.5966	NPC84478
Remote Similarity	0.5962	NPC51388
Remote Similarity	0.5962	NPC473105
Remote Similarity	0.5958	NPC232872
Remote Similarity	0.5953	NPC473041
Remote Similarity	0.5952	NPC174672
Remote Similarity	0.5952	NPC201697
Remote Similarity	0.595	NPC475411
Remote Similarity	0.5949	NPC67401
Remote Similarity	0.5947	NPC474701
Remote Similarity	0.5946	NPC473317
Remote Similarity	0.5942	NPC478080
Remote Similarity	0.594	NPC208898
Remote Similarity	0.5935	NPC284685
Remote Similarity	0.5935	NPC102008
Remote Similarity	0.593	NPC208084
Remote Similarity	0.5926	NPC39092
Remote Similarity	0.5926	NPC116701
Remote Similarity	0.5922	NPC316181
Remote Similarity	0.5922	NPC471080
Remote Similarity	0.5922	NPC469592
Remote Similarity	0.5922	NPC74562
Remote Similarity	0.5922	NPC151781
Remote Similarity	0.592	NPC470930
Remote Similarity	0.5917	NPC61350
Remote Similarity	0.5917	NPC160381
Remote Similarity	0.5916	NPC200888
Remote Similarity	0.5914	NPC312645
Remote Similarity	0.5914	NPC314552
Remote Similarity	0.5911	NPC280714
Remote Similarity	0.5909	NPC478011
Remote Similarity	0.5907	NPC469439
Remote Similarity	0.5906	NPC187501
Remote Similarity	0.5906	NPC204303
Remote Similarity	0.5906	NPC242923
Remote Similarity	0.5898	NPC16066
Remote Similarity	0.5897	NPC474409
Remote Similarity	0.5896	NPC470900
Remote Similarity	0.5894	NPC153042
Remote Similarity	0.5894	NPC473185
Remote Similarity	0.5894	NPC224928
Remote Similarity	0.5891	NPC96321
Remote Similarity	0.5891	NPC469594
Remote Similarity	0.5889	NPC99891
Remote Similarity	0.5889	NPC314176
Remote Similarity	0.5889	NPC174758
Remote Similarity	0.5887	NPC329747
Remote Similarity	0.5885	NPC60621
Remote Similarity	0.5882	NPC473180
Remote Similarity	0.5882	NPC112206
Remote Similarity	0.5882	NPC202605

Drug Structure

NPD7214 OpenBabel08211711362D 41 43 0 0 1 0 0 0 0 0999 V2000 -11.1090 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6537 -0.3339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.2429 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2524 -1.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0823 0.1615 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 1.1796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -1.2474 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -0.3364 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4890 1.0751 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 -0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6646 -0.5430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6701 -0.6475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0714 0.3706 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9013 1.8841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8347 -2.0565 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2634 -1.5610 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 0.4751 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 0.6581 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0933 1.7796 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3080 2.7976 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 -1.9519 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4280 -2.9700 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -0.8364 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3025 2.9022 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0158 -3.7790 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 19 1 0 0 0 0 15 24 2 0 0 0 0 16 25 2 0 0 0 0 16 39 1 0 0 0 0 17 28 1 0 0 0 0 18 3 1 1 0 0 0 18 20 1 0 0 0 0 18 38 1 0 0 0 0 19 27 1 0 0 0 0 20 26 2 0 0 0 0 21 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 37 1 0 0 0 0 27 33 2 3 0 0 0 27 34 1 0 0 0 0 28 35 2 0 0 0 0 28 36 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 29 39 1 0 0 0 0 34 40 1 0 0 0 0 36 41 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	590.14
ALogP	1.3779
MLogP	3.55
XLogP	7.624
HDA	6
HBD	2
Rotatable Bonds	21
TPSA	129.48
RO5 Violation	2