NPASS drugs

Drug Information

Drug ID:	NPD4619
Drug Name:	Poldine Methylsulfate
Molecular Formula:	C21H26NO3.CH4O4S
Canonical SMILES:	O=C(C(c1ccccc1)(c1ccccc1)O)OCC1CCC[N+]1(C)C.COS(=O)(=O)[O-]
Standard InCHI:	InChI=1S/C21H26NO3.CH4O4S/c1-22(2)15-9-14-19(22)16-25-20(23)21(24,17-10-5-3-6-11-17)18-12-7-4-8-13-18;1-5-6(2,3)4/h3-8,10-13,19,24H,9,14-16H2,1-2H3;1H3,(H,2,3,4)/q+1;/p-1
Standard InCHIKey:	DQHAZEKGLAMVFA-UHFFFAOYSA-M
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4619

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	91
0.1-0.2	482
0.2-0.3	1417
0.3-0.4	4562
0.4-0.5	10325
0.5-0.6	12281
0.6-0.7	1636
0.7-0.8	78
0.8-0.85	17
0.85-0.9	1
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
High Similarity	0.8828	NPC65310
Intermediate Similarity	0.8175	NPC76785
Intermediate Similarity	0.8175	NPC474787
Intermediate Similarity	0.8175	NPC475598
Intermediate Similarity	0.8175	NPC293377
Intermediate Similarity	0.8175	NPC474855
Intermediate Similarity	0.8175	NPC273907
Intermediate Similarity	0.8175	NPC474811
Intermediate Similarity	0.8175	NPC90194
Intermediate Similarity	0.8175	NPC118099
Intermediate Similarity	0.8175	NPC151706
Intermediate Similarity	0.8175	NPC476102
Intermediate Similarity	0.8175	NPC49577
Intermediate Similarity	0.8175	NPC79465
Intermediate Similarity	0.8175	NPC260045
Intermediate Similarity	0.8175	NPC9687
Intermediate Similarity	0.8175	NPC475318
Intermediate Similarity	0.8045	NPC474847
Intermediate Similarity	0.7955	NPC213126
Intermediate Similarity	0.7955	NPC317474
Intermediate Similarity	0.7955	NPC84281
Intermediate Similarity	0.7955	NPC291027
Intermediate Similarity	0.7955	NPC169485
Intermediate Similarity	0.781	NPC69496
Intermediate Similarity	0.777	NPC233910
Intermediate Similarity	0.777	NPC245836
Intermediate Similarity	0.7574	NPC285394
Intermediate Similarity	0.7556	NPC26285
Intermediate Similarity	0.7518	NPC4974
Intermediate Similarity	0.7518	NPC313663
Intermediate Similarity	0.7467	NPC162104
Intermediate Similarity	0.744	NPC160382
Intermediate Similarity	0.7431	NPC281104
Intermediate Similarity	0.7415	NPC209509
Intermediate Similarity	0.7397	NPC251439
Intermediate Similarity	0.7364	NPC158854
Intermediate Similarity	0.7364	NPC292758
Intermediate Similarity	0.7364	NPC65855
Intermediate Similarity	0.7329	NPC26108
Intermediate Similarity	0.7324	NPC45191
Intermediate Similarity	0.7286	NPC210950
Intermediate Similarity	0.7286	NPC199738
Intermediate Similarity	0.7279	NPC80150
Intermediate Similarity	0.7279	NPC190663
Intermediate Similarity	0.7248	NPC262077
Intermediate Similarity	0.7241	NPC127741
Intermediate Similarity	0.7214	NPC136453
Intermediate Similarity	0.72	NPC145113
Intermediate Similarity	0.7181	NPC5620
Intermediate Similarity	0.7174	NPC160493
Intermediate Similarity	0.7163	NPC89923
Intermediate Similarity	0.7163	NPC239990
Intermediate Similarity	0.7163	NPC105114
Intermediate Similarity	0.7163	NPC152850
Intermediate Similarity	0.7163	NPC71933
Intermediate Similarity	0.7162	NPC161069
Intermediate Similarity	0.7143	NPC228400
Intermediate Similarity	0.7143	NPC214200
Intermediate Similarity	0.7123	NPC471264
Intermediate Similarity	0.7123	NPC471265
Intermediate Similarity	0.7121	NPC269340
Intermediate Similarity	0.712	NPC175852
Intermediate Similarity	0.712	NPC160548
Intermediate Similarity	0.712	NPC210529
Intermediate Similarity	0.7101	NPC476281
Intermediate Similarity	0.7101	NPC476184
Intermediate Similarity	0.7099	NPC89831
Intermediate Similarity	0.7095	NPC263493
Intermediate Similarity	0.7095	NPC269398
Intermediate Similarity	0.7086	NPC225648
Intermediate Similarity	0.7086	NPC329761
Intermediate Similarity	0.7078	NPC122590
Intermediate Similarity	0.7075	NPC92784
Intermediate Similarity	0.7075	NPC98424
Intermediate Similarity	0.7075	NPC470884
Intermediate Similarity	0.7075	NPC178662
Intermediate Similarity	0.7075	NPC476133
Intermediate Similarity	0.7073	NPC129624
Intermediate Similarity	0.7071	NPC14141
Intermediate Similarity	0.7071	NPC471466
Intermediate Similarity	0.7039	NPC471821
Intermediate Similarity	0.7039	NPC471820
Intermediate Similarity	0.7029	NPC476183
Intermediate Similarity	0.7023	NPC281604
Intermediate Similarity	0.7019	NPC472114
Intermediate Similarity	0.7019	NPC472115
Intermediate Similarity	0.7014	NPC157311
Intermediate Similarity	0.7008	NPC316797
Intermediate Similarity	0.7007	NPC109580
Intermediate Similarity	0.7007	NPC68865
Intermediate Similarity	0.7006	NPC197743
Intermediate Similarity	0.7006	NPC297145
Intermediate Similarity	0.7	NPC313757
Intermediate Similarity	0.7	NPC204546
Intermediate Similarity	0.7	NPC476978
Intermediate Similarity	0.7	NPC476278
Remote Similarity	0.6993	NPC129666
Remote Similarity	0.6993	NPC296712
Remote Similarity	0.6992	NPC158282
Remote Similarity	0.6984	NPC322598
Remote Similarity	0.6978	NPC56634
Remote Similarity	0.6974	NPC138775
Remote Similarity	0.6974	NPC16188
Remote Similarity	0.6966	NPC8761
Remote Similarity	0.6966	NPC44805
Remote Similarity	0.6963	NPC469509
Remote Similarity	0.6951	NPC137627
Remote Similarity	0.695	NPC476241
Remote Similarity	0.695	NPC476260
Remote Similarity	0.6947	NPC156648
Remote Similarity	0.6934	NPC325295
Remote Similarity	0.6934	NPC76308
Remote Similarity	0.6929	NPC142577
Remote Similarity	0.6923	NPC476353
Remote Similarity	0.6923	NPC476198
Remote Similarity	0.6909	NPC471165
Remote Similarity	0.6908	NPC297322
Remote Similarity	0.6903	NPC214239
Remote Similarity	0.6901	NPC477249
Remote Similarity	0.6901	NPC476125
Remote Similarity	0.6901	NPC477248
Remote Similarity	0.6901	NPC476179
Remote Similarity	0.6894	NPC63931
Remote Similarity	0.6892	NPC6570
Remote Similarity	0.6887	NPC315283
Remote Similarity	0.6887	NPC314388
Remote Similarity	0.6884	NPC237420
Remote Similarity	0.6884	NPC310467
Remote Similarity	0.6883	NPC2501
Remote Similarity	0.6879	NPC108286
Remote Similarity	0.6875	NPC213969
Remote Similarity	0.6875	NPC165726
Remote Similarity	0.6871	NPC248283
Remote Similarity	0.6863	NPC135121
Remote Similarity	0.6861	NPC212891
Remote Similarity	0.6852	NPC469479
Remote Similarity	0.6849	NPC246913
Remote Similarity	0.6846	NPC313694
Remote Similarity	0.6846	NPC242159
Remote Similarity	0.6842	NPC473922
Remote Similarity	0.6842	NPC316008
Remote Similarity	0.6842	NPC313867
Remote Similarity	0.6831	NPC307020
Remote Similarity	0.6828	NPC217431
Remote Similarity	0.6821	NPC57976
Remote Similarity	0.6818	NPC240848
Remote Similarity	0.6815	NPC68967
Remote Similarity	0.6812	NPC169328
Remote Similarity	0.6807	NPC477462
Remote Similarity	0.6806	NPC305717
Remote Similarity	0.6805	NPC329816
Remote Similarity	0.68	NPC268841
Remote Similarity	0.68	NPC46098
Remote Similarity	0.68	NPC307357
Remote Similarity	0.6797	NPC314358
Remote Similarity	0.6794	NPC67043
Remote Similarity	0.6794	NPC211551
Remote Similarity	0.6786	NPC280827
Remote Similarity	0.6786	NPC243059
Remote Similarity	0.6779	NPC6913
Remote Similarity	0.6776	NPC52748
Remote Similarity	0.6774	NPC132771
Remote Similarity	0.6772	NPC476268
Remote Similarity	0.6768	NPC469505
Remote Similarity	0.6761	NPC35996
Remote Similarity	0.6761	NPC469927
Remote Similarity	0.6759	NPC472707
Remote Similarity	0.6759	NPC469666
Remote Similarity	0.6755	NPC239770
Remote Similarity	0.6755	NPC150712
Remote Similarity	0.6752	NPC202198
Remote Similarity	0.6748	NPC9822
Remote Similarity	0.6736	NPC79608
Remote Similarity	0.6735	NPC257390
Remote Similarity	0.6733	NPC316906
Remote Similarity	0.6732	NPC201244
Remote Similarity	0.6732	NPC477217
Remote Similarity	0.6732	NPC471680
Remote Similarity	0.6728	NPC471052
Remote Similarity	0.6728	NPC471051
Remote Similarity	0.6728	NPC471053
Remote Similarity	0.6727	NPC474858
Remote Similarity	0.6718	NPC147000
Remote Similarity	0.6718	NPC249067
Remote Similarity	0.6718	NPC150254
Remote Similarity	0.6718	NPC304761
Remote Similarity	0.6718	NPC226778
Remote Similarity	0.6718	NPC19136
Remote Similarity	0.6715	NPC33742
Remote Similarity	0.6714	NPC319950
Remote Similarity	0.6713	NPC236981
Remote Similarity	0.6712	NPC325651
Remote Similarity	0.6712	NPC478147
Remote Similarity	0.6711	NPC139326
Remote Similarity	0.6711	NPC473360
Remote Similarity	0.671	NPC105717
Remote Similarity	0.6707	NPC473354
Remote Similarity	0.6705	NPC94862
Remote Similarity	0.6705	NPC94499
Remote Similarity	0.6691	NPC45794

Drug Structure

NPD4619 OpenBabel08211705262D 32 33 0 0 1 0 0 0 0 0999 V2000 1.2431 -0.7128 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -1.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6369 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0388 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -5.0981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9049 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7709 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5388 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -4.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9049 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5388 -3.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 -2.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.5388 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0388 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -1.6910 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0388 -0.7679 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5388 -1.6340 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.1369 -0.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 -0.5000 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 8.6369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6369 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6369 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 17 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 19 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 24 32 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 28 31 2 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 M CHG 2 22 1 27 -1 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	340.19
ALogP	-2.6788
MLogP	3.33
XLogP	5.015
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	46.53
RO5 Violation	1