NPASS drugs

Drug Information

Drug ID:	NPD4037
Drug Name:	Quinine Hydrochloride
Molecular Formula:	C20H24N2O2.ClH
Canonical SMILES:	C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](c1ccnc2c1cc(OC)cc2)O.Cl
Standard InCHI:	InChI=1S/C20H24N2O2.ClH/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3;1H/t13-,14-,19-,20+;/m0./s1
Standard InCHIKey:	LBSFSRMTJJPTCW-DSXUQNDKSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4037

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	314
0.1-0.2	1526
0.2-0.3	9134
0.3-0.4	3967
0.4-0.5	11078
0.5-0.6	3058
0.6-0.7	1470
0.7-0.8	321
0.8-0.85	13
0.85-0.9	3
0.9-0.95	0
0.95-1	6

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
High Similarity	1.0	NPC329708
High Similarity	1.0	NPC47059
High Similarity	1.0	NPC118832
High Similarity	1.0	NPC264166
High Similarity	1.0	NPC274291
High Similarity	1.0	NPC165349
High Similarity	0.8808	NPC472111
High Similarity	0.8674	NPC203754
High Similarity	0.8674	NPC150048
Intermediate Similarity	0.82	NPC193238
Intermediate Similarity	0.8154	NPC251090
Intermediate Similarity	0.8144	NPC307963
Intermediate Similarity	0.8119	NPC469589
Intermediate Similarity	0.8081	NPC249040
Intermediate Similarity	0.805	NPC475774
Intermediate Similarity	0.8041	NPC92111
Intermediate Similarity	0.803	NPC4071
Intermediate Similarity	0.803	NPC476582
Intermediate Similarity	0.803	NPC476578
Intermediate Similarity	0.8009	NPC295228
Intermediate Similarity	0.8	NPC202605
Intermediate Similarity	0.8	NPC112206
Intermediate Similarity	0.799	NPC76748
Intermediate Similarity	0.797	NPC475841
Intermediate Similarity	0.797	NPC474145
Intermediate Similarity	0.7938	NPC296527
Intermediate Similarity	0.7921	NPC476581
Intermediate Similarity	0.7921	NPC36229
Intermediate Similarity	0.7921	NPC16452
Intermediate Similarity	0.7906	NPC219963
Intermediate Similarity	0.79	NPC329793
Intermediate Similarity	0.7895	NPC469594
Intermediate Similarity	0.7892	NPC477111
Intermediate Similarity	0.7874	NPC471080
Intermediate Similarity	0.7874	NPC469592
Intermediate Similarity	0.783	NPC280272
Intermediate Similarity	0.7826	NPC26679
Intermediate Similarity	0.7819	NPC252590
Intermediate Similarity	0.7817	NPC195268
Intermediate Similarity	0.7817	NPC133140
Intermediate Similarity	0.7816	NPC5145
Intermediate Similarity	0.7811	NPC315957
Intermediate Similarity	0.7811	NPC176538
Intermediate Similarity	0.7805	NPC82548
Intermediate Similarity	0.7799	NPC470799
Intermediate Similarity	0.7799	NPC477110
Intermediate Similarity	0.7799	NPC8022
Intermediate Similarity	0.7789	NPC473053
Intermediate Similarity	0.7788	NPC469554
Intermediate Similarity	0.7788	NPC266931
Intermediate Similarity	0.7784	NPC177404
Intermediate Similarity	0.7778	NPC289786
Intermediate Similarity	0.7778	NPC226202
Intermediate Similarity	0.7772	NPC31930
Intermediate Similarity	0.7766	NPC473764
Intermediate Similarity	0.7766	NPC314940
Intermediate Similarity	0.7762	NPC476041
Intermediate Similarity	0.7762	NPC304926
Intermediate Similarity	0.7761	NPC287437
Intermediate Similarity	0.7756	NPC313189
Intermediate Similarity	0.775	NPC224928
Intermediate Similarity	0.775	NPC267928
Intermediate Similarity	0.7744	NPC171171
Intermediate Similarity	0.774	NPC472098
Intermediate Similarity	0.772	NPC161887
Intermediate Similarity	0.772	NPC266551
Intermediate Similarity	0.7718	NPC475910
Intermediate Similarity	0.7707	NPC477113
Intermediate Similarity	0.7706	NPC101543
Intermediate Similarity	0.7704	NPC66083
Intermediate Similarity	0.7692	NPC314002
Intermediate Similarity	0.7692	NPC208284
Intermediate Similarity	0.7689	NPC213530
Intermediate Similarity	0.7689	NPC193267
Intermediate Similarity	0.7688	NPC124542
Intermediate Similarity	0.7688	NPC471177
Intermediate Similarity	0.7688	NPC59779
Intermediate Similarity	0.7681	NPC185782
Intermediate Similarity	0.7671	NPC255800
Intermediate Similarity	0.7671	NPC96584
Intermediate Similarity	0.7661	NPC201508
Intermediate Similarity	0.7659	NPC470500
Intermediate Similarity	0.7659	NPC475070
Intermediate Similarity	0.7656	NPC296482
Intermediate Similarity	0.7656	NPC202768
Intermediate Similarity	0.7656	NPC53069
Intermediate Similarity	0.7653	NPC472099
Intermediate Similarity	0.765	NPC26872
Intermediate Similarity	0.7647	NPC118511
Intermediate Similarity	0.7644	NPC290689
Intermediate Similarity	0.7644	NPC312872
Intermediate Similarity	0.7642	NPC173080
Intermediate Similarity	0.7641	NPC204717
Intermediate Similarity	0.7638	NPC99666
Intermediate Similarity	0.7635	NPC234197
Intermediate Similarity	0.7623	NPC81175
Intermediate Similarity	0.7622	NPC26850
Intermediate Similarity	0.7621	NPC323345
Intermediate Similarity	0.7621	NPC470164
Intermediate Similarity	0.761	NPC245816
Intermediate Similarity	0.761	NPC476138
Intermediate Similarity	0.7606	NPC471178
Intermediate Similarity	0.759	NPC220765
Intermediate Similarity	0.7585	NPC135549
Intermediate Similarity	0.7581	NPC122463
Intermediate Similarity	0.7573	NPC285558
Intermediate Similarity	0.7571	NPC316981
Intermediate Similarity	0.757	NPC174049
Intermediate Similarity	0.7569	NPC314954
Intermediate Similarity	0.7565	NPC326575
Intermediate Similarity	0.7565	NPC283152
Intermediate Similarity	0.7551	NPC62069
Intermediate Similarity	0.7549	NPC477019
Intermediate Similarity	0.7549	NPC19872
Intermediate Similarity	0.7548	NPC287208
Intermediate Similarity	0.7545	NPC475720
Intermediate Similarity	0.7545	NPC474192
Intermediate Similarity	0.7539	NPC121658
Intermediate Similarity	0.7539	NPC14651
Intermediate Similarity	0.7538	NPC3715
Intermediate Similarity	0.7536	NPC478074
Intermediate Similarity	0.7535	NPC310118
Intermediate Similarity	0.7524	NPC223427
Intermediate Similarity	0.7523	NPC110151
Intermediate Similarity	0.7513	NPC472122
Intermediate Similarity	0.7513	NPC24594
Intermediate Similarity	0.7513	NPC42591
Intermediate Similarity	0.7512	NPC279401
Intermediate Similarity	0.7512	NPC79293
Intermediate Similarity	0.75	NPC176127
Intermediate Similarity	0.7488	NPC96405
Intermediate Similarity	0.7488	NPC132642
Intermediate Similarity	0.7488	NPC171409
Intermediate Similarity	0.7487	NPC187827
Intermediate Similarity	0.7487	NPC476518
Intermediate Similarity	0.7487	NPC472105
Intermediate Similarity	0.7477	NPC473822
Intermediate Similarity	0.7476	NPC123976
Intermediate Similarity	0.7476	NPC471304
Intermediate Similarity	0.7476	NPC211813
Intermediate Similarity	0.7476	NPC167860
Intermediate Similarity	0.7465	NPC288349
Intermediate Similarity	0.7464	NPC476465
Intermediate Similarity	0.7449	NPC470474
Intermediate Similarity	0.7445	NPC472434
Intermediate Similarity	0.7443	NPC6215
Intermediate Similarity	0.7436	NPC133261
Intermediate Similarity	0.7426	NPC329541
Intermediate Similarity	0.7424	NPC62510
Intermediate Similarity	0.7416	NPC53344
Intermediate Similarity	0.7413	NPC469390
Intermediate Similarity	0.7406	NPC264176
Intermediate Similarity	0.7404	NPC164374
Intermediate Similarity	0.7404	NPC137929
Intermediate Similarity	0.7402	NPC77555
Intermediate Similarity	0.74	NPC32771
Intermediate Similarity	0.7397	NPC103687
Intermediate Similarity	0.7397	NPC132631
Intermediate Similarity	0.7395	NPC204446
Intermediate Similarity	0.7394	NPC84508
Intermediate Similarity	0.7393	NPC11464
Intermediate Similarity	0.7393	NPC470020
Intermediate Similarity	0.7391	NPC470678
Intermediate Similarity	0.7389	NPC99891
Intermediate Similarity	0.7385	NPC184964
Intermediate Similarity	0.7371	NPC149471
Intermediate Similarity	0.7371	NPC162530
Intermediate Similarity	0.7371	NPC271215
Intermediate Similarity	0.7349	NPC473513
Intermediate Similarity	0.7346	NPC174672
Intermediate Similarity	0.7346	NPC476116
Intermediate Similarity	0.7346	NPC174758
Intermediate Similarity	0.7345	NPC475816
Intermediate Similarity	0.7343	NPC232727
Intermediate Similarity	0.7339	NPC216612
Intermediate Similarity	0.7337	NPC20249
Intermediate Similarity	0.7333	NPC288943
Intermediate Similarity	0.7333	NPC134586
Intermediate Similarity	0.733	NPC476167
Intermediate Similarity	0.7324	NPC251160
Intermediate Similarity	0.7323	NPC472110
Intermediate Similarity	0.7323	NPC472109
Intermediate Similarity	0.732	NPC111624
Intermediate Similarity	0.7318	NPC214980
Intermediate Similarity	0.7317	NPC156704
Intermediate Similarity	0.7311	NPC188420
Intermediate Similarity	0.731	NPC222592
Intermediate Similarity	0.731	NPC168486
Intermediate Similarity	0.73	NPC204385
Intermediate Similarity	0.7296	NPC211997
Intermediate Similarity	0.7295	NPC329747
Intermediate Similarity	0.7295	NPC315491
Intermediate Similarity	0.7295	NPC45459
Intermediate Similarity	0.729	NPC476287
Intermediate Similarity	0.7289	NPC477549
Intermediate Similarity	0.7286	NPC284559
Intermediate Similarity	0.7284	NPC137353
Intermediate Similarity	0.7282	NPC192315
Intermediate Similarity	0.7282	NPC239954
Intermediate Similarity	0.7277	NPC473105

Drug Structure

NPD4037 OpenBabel08211704332D 26 28 0 0 1 0 0 0 0 0999 V2000 1.1882 -3.2977 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -0.4941 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8119 -3.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3345 -2.3196 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3346 -3.2325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -4.6020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1725 -3.2329 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7537 -5.0584 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1724 -2.3200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5913 -3.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7534 -2.3198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0590 -2.4228 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0591 -3.1304 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3820 -3.6895 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5439 -1.8633 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9630 -3.6892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7535 -3.2327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5441 -3.6890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5912 -2.3202 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8006 -1.8639 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5442 -4.6018 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3818 -1.8636 0.0000 N 0 0 3 0 0 0 0 0 0 0 0 0 1.4044 -1.0415 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5438 -0.9504 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 -1.0205 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4941 -0.9733 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 24 1 0 0 0 0 4 5 2 0 0 0 0 4 15 1 0 0 0 0 5 18 1 0 0 0 0 6 8 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 8 21 1 0 0 0 0 9 22 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 3 1 1 0 0 0 13 14 1 0 0 0 0 14 7 1 1 0 0 0 15 24 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 19 22 1 1 0 0 0 20 16 1 1 0 0 0 20 23 1 0 0 0 0 23 26 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	324.18
ALogP	-0.5136
MLogP	3.22
XLogP	2.662
HDA	3
HBD	1
Rotatable Bonds	6
TPSA	45.59
RO5 Violation	0