NPASS drugs

Drug Information

Drug ID:	NPD7989
Drug Name:	Pipecuronium Bromide
Molecular Formula:	C35H62N4O4.2BrH
Canonical SMILES:	CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@@H]([C@]2(C[C@@H]1N1CC[N+](CC1)(C)C)C)CC[C@]1([C@H]3C[C@@H]([C@@H]1OC(=O)C)N1CC[N+](CC1)(C)C)C.[Br-].[Br-]
Standard InCHI:	InChI=1S/C35H62N4O4.2BrH/c1-24(40)42-32-21-26-9-10-27-28(35(26,4)23-31(32)37-15-19-39(7,8)20-16-37)11-12-34(3)29(27)22-30(33(34)43-25(2)41)36-13-17-38(5,6)18-14-36;;/h26-33H,9-23H2,1-8H3;2*1H/q+2;;/p-2/t26-,27+,28-,29-,30-,31-,32-,33-,34-,35-;;/m0../s1
Standard InCHIKey:	TXWBOBJCRVVBJF-YTGGZNJNSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7989

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	101
0.1-0.2	1740
0.2-0.3	14289
0.3-0.4	8309
0.4-0.5	5613
0.5-0.6	767
0.6-0.7	67
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	0.712	NPC476501
Intermediate Similarity	0.7063	NPC476497
Intermediate Similarity	0.7049	NPC470593
Intermediate Similarity	0.7049	NPC470594
Remote Similarity	0.6875	NPC309249
Remote Similarity	0.6875	NPC220111
Remote Similarity	0.6752	NPC267217
Remote Similarity	0.6752	NPC48127
Remote Similarity	0.6752	NPC8009
Remote Similarity	0.6752	NPC83047
Remote Similarity	0.6667	NPC36497
Remote Similarity	0.664	NPC96080
Remote Similarity	0.664	NPC99905
Remote Similarity	0.664	NPC208118
Remote Similarity	0.6585	NPC476502
Remote Similarity	0.6585	NPC476955
Remote Similarity	0.6583	NPC139778
Remote Similarity	0.6545	NPC312637
Remote Similarity	0.6538	NPC212106
Remote Similarity	0.6529	NPC474459
Remote Similarity	0.6491	NPC292819
Remote Similarity	0.6489	NPC476967
Remote Similarity	0.648	NPC475887
Remote Similarity	0.6475	NPC474452
Remote Similarity	0.6466	NPC262050
Remote Similarity	0.646	NPC155985
Remote Similarity	0.6452	NPC165396
Remote Similarity	0.6435	NPC252564
Remote Similarity	0.6434	NPC476503
Remote Similarity	0.6423	NPC28224
Remote Similarity	0.6423	NPC478137
Remote Similarity	0.6371	NPC135431
Remote Similarity	0.6348	NPC473537
Remote Similarity	0.6328	NPC476504
Remote Similarity	0.632	NPC209252
Remote Similarity	0.6311	NPC72753
Remote Similarity	0.6311	NPC472313
Remote Similarity	0.6306	NPC323156
Remote Similarity	0.6299	NPC475340
Remote Similarity	0.6293	NPC475249
Remote Similarity	0.6281	NPC470595
Remote Similarity	0.626	NPC66862
Remote Similarity	0.625	NPC86906
Remote Similarity	0.6239	NPC201712
Remote Similarity	0.621	NPC80834
Remote Similarity	0.621	NPC469968
Remote Similarity	0.6204	NPC474210
Remote Similarity	0.6186	NPC475518
Remote Similarity	0.6174	NPC174117
Remote Similarity	0.6168	NPC109533
Remote Similarity	0.6167	NPC470596
Remote Similarity	0.6154	NPC472458
Remote Similarity	0.6121	NPC476903
Remote Similarity	0.6121	NPC289140
Remote Similarity	0.6107	NPC473477
Remote Similarity	0.6098	NPC473994
Remote Similarity	0.6083	NPC241879
Remote Similarity	0.608	NPC477291
Remote Similarity	0.6077	NPC242692
Remote Similarity	0.6055	NPC323180
Remote Similarity	0.6033	NPC475239
Remote Similarity	0.6033	NPC212874
Remote Similarity	0.6032	NPC477963
Remote Similarity	0.6016	NPC221196
Remote Similarity	0.6016	NPC39485
Remote Similarity	0.6	NPC79238
Remote Similarity	0.6	NPC470592
Remote Similarity	0.6	NPC194750
Remote Similarity	0.6	NPC287638
Remote Similarity	0.6	NPC175419
Remote Similarity	0.6	NPC233274
Remote Similarity	0.5982	NPC21035
Remote Similarity	0.595	NPC97336
Remote Similarity	0.5938	NPC470538
Remote Similarity	0.5893	NPC119633
Remote Similarity	0.5893	NPC321340
Remote Similarity	0.5893	NPC270957
Remote Similarity	0.5893	NPC323958
Remote Similarity	0.5893	NPC171698
Remote Similarity	0.5833	NPC220379
Remote Similarity	0.5833	NPC476176
Remote Similarity	0.5827	NPC476498
Remote Similarity	0.5827	NPC124358
Remote Similarity	0.5825	NPC120167
Remote Similarity	0.5825	NPC473442
Remote Similarity	0.581	NPC272359
Remote Similarity	0.5806	NPC46981
Remote Similarity	0.5794	NPC212453
Remote Similarity	0.5794	NPC287764
Remote Similarity	0.578	NPC304194
Remote Similarity	0.578	NPC261616
Remote Similarity	0.5778	NPC237286
Remote Similarity	0.5755	NPC478105
Remote Similarity	0.5748	NPC34977
Remote Similarity	0.5748	NPC246399
Remote Similarity	0.5741	NPC471045
Remote Similarity	0.5738	NPC476755
Remote Similarity	0.5736	NPC476499
Remote Similarity	0.5727	NPC73515
Remote Similarity	0.5714	NPC296936
Remote Similarity	0.5688	NPC73013
Remote Similarity	0.5688	NPC477287
Remote Similarity	0.5688	NPC305835
Remote Similarity	0.568	NPC317534
Remote Similarity	0.5673	NPC127553
Remote Similarity	0.5673	NPC255050
Remote Similarity	0.5667	NPC210157
Remote Similarity	0.5667	NPC470591
Remote Similarity	0.5664	NPC75810
Remote Similarity	0.566	NPC74639
Remote Similarity	0.566	NPC477508
Remote Similarity	0.5648	NPC171658
Remote Similarity	0.5625	NPC473742
Remote Similarity	0.562	NPC91604
Remote Similarity	0.561	NPC176012
Remote Similarity	0.56	NPC233256
Remote Similarity	0.56	NPC195841

Drug Structure

NPD7989 OpenBabel08211712032D 45 48 0 0 1 0 0 0 0 0999 V2000 11.1988 -7.9965 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0561 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9078 -2.3326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 -3.8073 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6022 -2.0802 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0578 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7952 -3.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3950 -2.7386 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6133 -6.3034 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7610 -5.8116 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6125 -3.3519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7601 -2.8601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7758 -3.6575 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9528 -1.9641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1228 -3.3566 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8159 -4.9127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7982 -3.5553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9751 -1.8619 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0212 -2.9564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7143 -4.5126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3172 -6.3029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2051 -4.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3166 -4.3349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6206 -7.2009 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9535 -1.4777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4654 -5.8111 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7607 -4.8276 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6128 -4.3353 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9083 -4.3358 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2048 -3.3529 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1684 -4.8266 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1687 -5.8106 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0557 -2.8606 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9081 -3.3524 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4652 -4.8271 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3532 -2.8619 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.0201 -4.3347 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3978 -2.6575 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 12.8170 -3.5344 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 9.6425 -7.3038 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7489 -2.0553 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0205 -6.3023 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0556 -1.8776 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8570 1.6786 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 0.5000 -8.9965 0.0000 Br 0 5 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 5 38 1 0 0 0 0 6 38 1 0 0 0 0 7 39 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 11 12 1 0 0 0 0 11 28 1 0 0 0 0 12 34 1 0 0 0 0 13 17 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 39 1 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 22 29 1 0 0 0 0 23 35 1 0 0 0 0 24 40 2 0 0 0 0 24 42 1 0 0 0 0 25 41 2 0 0 0 0 25 43 1 0 0 0 0 26 35 1 6 0 0 0 27 10 1 1 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 28 35 1 6 0 0 0 29 34 1 6 0 0 0 30 22 1 6 0 0 0 30 33 1 0 0 0 0 30 36 1 0 0 0 0 31 23 1 6 0 0 0 31 32 1 0 0 0 0 31 37 1 0 0 0 0 32 42 1 1 0 0 0 33 34 1 6 0 0 0 33 43 1 0 0 0 0 34 3 1 6 0 0 0 35 4 1 6 0 0 0 M CHG 4 38 1 39 1 44 -1 45 -1 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	602.48
ALogP	-1.457
MLogP	4.43
XLogP	4.144
HDA	6
HBD	0
Rotatable Bonds	14
TPSA	59.08
RO5 Violation	0