NPASS drugs

Drug Information

Drug ID:	NPD6161
Drug Name:	Eltrombopag Olamine
Molecular Formula:	C25H22N4O4.C2H7NO
Canonical SMILES:	OC(=O)c1cccc(c1)c1cccc(c1O)N/N=C1/C(=NN(C1=O)c1ccc(c(c1)C)C)C.NCCO
Standard InCHI:	InChI=1S/C25H22N4O4.C2H7NO/c1-14-10-11-19(12-15(14)2)29-24(31)22(16(3)28-29)27-26-21-9-5-8-20(23(21)30)17-6-4-7-18(13-17)25(32)33;3-1-2-4/h4-13,26,30H,1-3H3,(H,32,33);4H,1-3H2/b27-22-;
Standard InCHIKey:	LQQUHOUXABUDJA-OUFJFOJPSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6161

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	251
0.1-0.2	1277
0.2-0.3	5157
0.3-0.4	7574
0.4-0.5	10709
0.5-0.6	5544
0.6-0.7	374
0.7-0.8	4
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	0.7165	NPC474815
Intermediate Similarity	0.7064	NPC51388
Intermediate Similarity	0.7037	NPC199737
Intermediate Similarity	0.7023	NPC293151
Remote Similarity	0.6985	NPC132751
Remote Similarity	0.6948	NPC9894
Remote Similarity	0.6907	NPC474814
Remote Similarity	0.6907	NPC126676
Remote Similarity	0.6907	NPC112336
Remote Similarity	0.6907	NPC469671
Remote Similarity	0.6902	NPC315829
Remote Similarity	0.6893	NPC316282
Remote Similarity	0.6875	NPC474701
Remote Similarity	0.6866	NPC288854
Remote Similarity	0.6852	NPC118228
Remote Similarity	0.6814	NPC70340
Remote Similarity	0.6808	NPC90185
Remote Similarity	0.6796	NPC181526
Remote Similarity	0.6786	NPC274640
Remote Similarity	0.6774	NPC298449
Remote Similarity	0.6769	NPC471778
Remote Similarity	0.6761	NPC283117
Remote Similarity	0.6757	NPC259678
Remote Similarity	0.6745	NPC133156
Remote Similarity	0.674	NPC181527
Remote Similarity	0.6736	NPC292143
Remote Similarity	0.6736	NPC139506
Remote Similarity	0.6729	NPC207873
Remote Similarity	0.6729	NPC100573
Remote Similarity	0.6667	NPC317727
Remote Similarity	0.6667	NPC303951
Remote Similarity	0.6651	NPC39679
Remote Similarity	0.665	NPC92803
Remote Similarity	0.6649	NPC189116
Remote Similarity	0.6649	NPC323798
Remote Similarity	0.6637	NPC144452
Remote Similarity	0.6636	NPC294375
Remote Similarity	0.6636	NPC23294
Remote Similarity	0.6634	NPC18890
Remote Similarity	0.6634	NPC470317
Remote Similarity	0.6623	NPC132329
Remote Similarity	0.6612	NPC314252
Remote Similarity	0.6612	NPC242933
Remote Similarity	0.6606	NPC184408
Remote Similarity	0.6605	NPC222561
Remote Similarity	0.6592	NPC280799
Remote Similarity	0.6591	NPC3207
Remote Similarity	0.657	NPC475411
Remote Similarity	0.6567	NPC475844
Remote Similarity	0.655	NPC471743
Remote Similarity	0.6541	NPC472241
Remote Similarity	0.6524	NPC472242
Remote Similarity	0.6522	NPC472243
Remote Similarity	0.6522	NPC204156
Remote Similarity	0.6522	NPC144381
Remote Similarity	0.6522	NPC313293
Remote Similarity	0.652	NPC471742
Remote Similarity	0.6508	NPC237649
Remote Similarity	0.6508	NPC300596
Remote Similarity	0.6507	NPC230403
Remote Similarity	0.6507	NPC45850
Remote Similarity	0.6507	NPC474688
Remote Similarity	0.6498	NPC86834
Remote Similarity	0.6498	NPC210828
Remote Similarity	0.6495	NPC103250
Remote Similarity	0.6484	NPC87413
Remote Similarity	0.6483	NPC208522
Remote Similarity	0.6474	NPC241392
Remote Similarity	0.6474	NPC144691
Remote Similarity	0.6473	NPC246700
Remote Similarity	0.6473	NPC174760
Remote Similarity	0.6473	NPC225279
Remote Similarity	0.6452	NPC470090
Remote Similarity	0.6448	NPC122542
Remote Similarity	0.6445	NPC303214
Remote Similarity	0.6439	NPC469829
Remote Similarity	0.6438	NPC25961
Remote Similarity	0.6429	NPC191863
Remote Similarity	0.6429	NPC475983
Remote Similarity	0.6429	NPC289776
Remote Similarity	0.6429	NPC133470
Remote Similarity	0.6425	NPC39500
Remote Similarity	0.6425	NPC206186
Remote Similarity	0.6425	NPC31700
Remote Similarity	0.6414	NPC182131
Remote Similarity	0.6413	NPC316574
Remote Similarity	0.6404	NPC474041
Remote Similarity	0.64	NPC150239
Remote Similarity	0.6396	NPC204867
Remote Similarity	0.6394	NPC183805
Remote Similarity	0.6386	NPC475607
Remote Similarity	0.6378	NPC27904
Remote Similarity	0.6377	NPC150308
Remote Similarity	0.6376	NPC308943
Remote Similarity	0.6372	NPC232600
Remote Similarity	0.6368	NPC73280
Remote Similarity	0.6368	NPC170333
Remote Similarity	0.6364	NPC474059
Remote Similarity	0.636	NPC179287
Remote Similarity	0.6355	NPC474081
Remote Similarity	0.6351	NPC250448
Remote Similarity	0.6346	NPC473815
Remote Similarity	0.6345	NPC160898
Remote Similarity	0.6344	NPC47986
Remote Similarity	0.6344	NPC251071
Remote Similarity	0.6341	NPC73555
Remote Similarity	0.6339	NPC169402
Remote Similarity	0.6338	NPC153042
Remote Similarity	0.6337	NPC303225
Remote Similarity	0.6337	NPC475594
Remote Similarity	0.6332	NPC470018
Remote Similarity	0.633	NPC300156
Remote Similarity	0.6329	NPC313886
Remote Similarity	0.6324	NPC43218
Remote Similarity	0.6324	NPC287358
Remote Similarity	0.6323	NPC55470
Remote Similarity	0.6316	NPC477998
Remote Similarity	0.6316	NPC128751
Remote Similarity	0.6316	NPC146370
Remote Similarity	0.6311	NPC247803
Remote Similarity	0.6308	NPC477889
Remote Similarity	0.6308	NPC132874
Remote Similarity	0.6308	NPC218733
Remote Similarity	0.6308	NPC138615
Remote Similarity	0.6308	NPC265642
Remote Similarity	0.6306	NPC38237
Remote Similarity	0.6304	NPC74575
Remote Similarity	0.6301	NPC4687
Remote Similarity	0.63	NPC33507
Remote Similarity	0.6298	NPC6786
Remote Similarity	0.6298	NPC160381
Remote Similarity	0.6295	NPC322064
Remote Similarity	0.6293	NPC477112
Remote Similarity	0.629	NPC474366
Remote Similarity	0.6286	NPC106833
Remote Similarity	0.6286	NPC471196
Remote Similarity	0.6286	NPC5630
Remote Similarity	0.6286	NPC471195
Remote Similarity	0.6286	NPC469497
Remote Similarity	0.6281	NPC67401
Remote Similarity	0.628	NPC190007
Remote Similarity	0.6278	NPC471741
Remote Similarity	0.6277	NPC301702
Remote Similarity	0.6275	NPC315631
Remote Similarity	0.6272	NPC478141
Remote Similarity	0.6266	NPC49547
Remote Similarity	0.6264	NPC314098
Remote Similarity	0.6263	NPC476231
Remote Similarity	0.6261	NPC187501
Remote Similarity	0.6257	NPC205946
Remote Similarity	0.6256	NPC203628
Remote Similarity	0.6256	NPC95412
Remote Similarity	0.6256	NPC28510
Remote Similarity	0.6255	NPC473187
Remote Similarity	0.625	NPC253476
Remote Similarity	0.625	NPC477391
Remote Similarity	0.625	NPC94943
Remote Similarity	0.625	NPC116238
Remote Similarity	0.6244	NPC274002
Remote Similarity	0.6244	NPC284102
Remote Similarity	0.6244	NPC472331
Remote Similarity	0.6244	NPC126515
Remote Similarity	0.6244	NPC475761
Remote Similarity	0.6234	NPC142385
Remote Similarity	0.6232	NPC243058
Remote Similarity	0.6232	NPC469831
Remote Similarity	0.623	NPC478039
Remote Similarity	0.6225	NPC132385
Remote Similarity	0.6224	NPC218388
Remote Similarity	0.6223	NPC43477
Remote Similarity	0.6222	NPC476161
Remote Similarity	0.6221	NPC469732
Remote Similarity	0.6221	NPC471944
Remote Similarity	0.622	NPC194040
Remote Similarity	0.6215	NPC470023
Remote Similarity	0.6214	NPC271792
Remote Similarity	0.6214	NPC39822
Remote Similarity	0.6209	NPC472245
Remote Similarity	0.6204	NPC280714
Remote Similarity	0.6202	NPC203635
Remote Similarity	0.6196	NPC244866
Remote Similarity	0.6193	NPC1464
Remote Similarity	0.6188	NPC220337
Remote Similarity	0.6186	NPC470021
Remote Similarity	0.6184	NPC472163
Remote Similarity	0.6182	NPC225400
Remote Similarity	0.6178	NPC176113
Remote Similarity	0.6175	NPC120251
Remote Similarity	0.6172	NPC49184
Remote Similarity	0.6171	NPC171882
Remote Similarity	0.6171	NPC121510
Remote Similarity	0.6171	NPC85661
Remote Similarity	0.6168	NPC181502
Remote Similarity	0.6168	NPC85066
Remote Similarity	0.6168	NPC276517
Remote Similarity	0.6168	NPC146724
Remote Similarity	0.6162	NPC91615
Remote Similarity	0.6158	NPC83241
Remote Similarity	0.6157	NPC306376
Remote Similarity	0.6154	NPC215747

Drug Structure

NPD6161 OpenBabel08211709092D 43 45 0 0 0 0 0 0 0 0999 V2000 14.7210 -2.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9075 -4.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5216 -4.1637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 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 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1387 -1.7138 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1442 -1.8183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3252 -3.5409 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 13.7265 -2.5228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3198 -3.4364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2648 -3.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7375 -2.7319 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 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 9.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0738 -2.0933 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 7.4282 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 -3.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.7429 -2.8364 0.0000 N 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 10.2817 -1.1151 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.7454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.2454 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.7454 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -7.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.2454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -6.7454 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 17 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 9 21 2 0 0 0 0 10 11 1 0 0 0 0 10 14 2 0 0 0 0 11 19 2 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 15 1 0 0 0 0 16 22 1 0 0 0 0 16 28 2 0 0 0 0 17 20 1 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 21 23 1 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 30 1 0 0 0 0 24 29 1 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 25 33 1 0 0 0 0 26 27 1 0 0 0 0 26 38 1 0 0 0 0 28 29 1 0 0 0 0 30 39 1 0 0 0 0 33 40 1 0 0 0 0 34 35 1 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 36 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 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	442.16
ALogP	-0.6726
MLogP	3.33
XLogP	7.388
HDA	7
HBD	3
Rotatable Bonds	10
TPSA	114.59
RO5 Violation	1