NPASS drugs

Drug Information

Drug ID:	NPD8078
Drug Name:	Rapacuronium
Molecular Formula:	C37H61N2O4
Canonical SMILES:	C=CC[N+]1(CCCCC1)[C@H]1C[C@@H]2[C@]([C@H]1OC(=O)CC)(C)CC[C@H]1[C@H]2CC[C@@H]2[C@]1(C)C[C@@H]([C@H](C2)OC(=O)C)N1CCCCC1
Standard InCHI:	InChI=1S/C37H61N2O4/c1-6-20-39(21-12-9-13-22-39)32-24-30-28-15-14-27-23-33(42-26(3)40)31(38-18-10-8-11-19-38)25-37(27,5)29(28)16-17-36(30,4)35(32)43-34(41)7-2/h6,27-33,35H,1,7-25H2,2-5H3/q+1/t27-,28+,29-,30-,31-,32-,33-,35-,36-,37-/m0/s1
Standard InCHIKey:	HTIKWNNIPGXLGM-YLINKJIISA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD8078

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	71
0.1-0.2	820
0.2-0.3	10461
0.3-0.4	10382
0.4-0.5	7175
0.5-0.6	1903
0.6-0.7	76
0.7-0.8	2
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	0.7094	NPC36497
Intermediate Similarity	0.7025	NPC474452
Remote Similarity	0.6942	NPC474459
Remote Similarity	0.6905	NPC470593
Remote Similarity	0.6905	NPC470594
Remote Similarity	0.686	NPC472313
Remote Similarity	0.6855	NPC165396
Remote Similarity	0.6846	NPC476501
Remote Similarity	0.6829	NPC478137
Remote Similarity	0.6807	NPC86906
Remote Similarity	0.6794	NPC476497
Remote Similarity	0.6774	NPC135431
Remote Similarity	0.6748	NPC80834
Remote Similarity	0.6748	NPC469968
Remote Similarity	0.6742	NPC309249
Remote Similarity	0.6724	NPC220111
Remote Similarity	0.6721	NPC72753
Remote Similarity	0.672	NPC209252
Remote Similarity	0.6692	NPC476503
Remote Similarity	0.6667	NPC472458
Remote Similarity	0.6667	NPC66862
Remote Similarity	0.6639	NPC241879
Remote Similarity	0.6589	NPC476504
Remote Similarity	0.6557	NPC470595
Remote Similarity	0.6552	NPC476903
Remote Similarity	0.6532	NPC79238
Remote Similarity	0.6475	NPC48127
Remote Similarity	0.6475	NPC8009
Remote Similarity	0.6475	NPC83047
Remote Similarity	0.6475	NPC267217
Remote Similarity	0.6462	NPC242692
Remote Similarity	0.6446	NPC470596
Remote Similarity	0.6446	NPC212874
Remote Similarity	0.6429	NPC477963
Remote Similarity	0.6418	NPC212106
Remote Similarity	0.6404	NPC312637
Remote Similarity	0.6385	NPC208118
Remote Similarity	0.6385	NPC99905
Remote Similarity	0.6385	NPC96080
Remote Similarity	0.6356	NPC292819
Remote Similarity	0.6328	NPC476502
Remote Similarity	0.6328	NPC476955
Remote Similarity	0.632	NPC139778
Remote Similarity	0.6299	NPC28224
Remote Similarity	0.6281	NPC476755
Remote Similarity	0.6269	NPC237286
Remote Similarity	0.625	NPC476967
Remote Similarity	0.6232	NPC262050
Remote Similarity	0.6231	NPC475887
Remote Similarity	0.622	NPC124358
Remote Similarity	0.621	NPC46981
Remote Similarity	0.619	NPC63511
Remote Similarity	0.6186	NPC155985
Remote Similarity	0.6179	NPC475239
Remote Similarity	0.616	NPC159367
Remote Similarity	0.6134	NPC289140
Remote Similarity	0.6129	NPC195841
Remote Similarity	0.6129	NPC233256
Remote Similarity	0.6106	NPC75810
Remote Similarity	0.6099	NPC474210
Remote Similarity	0.6094	NPC477291
Remote Similarity	0.6094	NPC476498
Remote Similarity	0.6091	NPC304194
Remote Similarity	0.6083	NPC473537
Remote Similarity	0.6077	NPC470538
Remote Similarity	0.6063	NPC287764
Remote Similarity	0.6061	NPC475340
Remote Similarity	0.605	NPC174117
Remote Similarity	0.6034	NPC323156
Remote Similarity	0.6033	NPC252564
Remote Similarity	0.6033	NPC91604
Remote Similarity	0.6033	NPC475249
Remote Similarity	0.6017	NPC93027
Remote Similarity	0.6016	NPC176012
Remote Similarity	0.6	NPC55462
Remote Similarity	0.6	NPC473477
Remote Similarity	0.6	NPC476499
Remote Similarity	0.6	NPC305835
Remote Similarity	0.5984	NPC95920
Remote Similarity	0.5984	NPC473994
Remote Similarity	0.5984	NPC85001
Remote Similarity	0.5984	NPC201712
Remote Similarity	0.5984	NPC253645
Remote Similarity	0.5984	NPC147835
Remote Similarity	0.5968	NPC473254
Remote Similarity	0.5965	NPC98270
Remote Similarity	0.5956	NPC296686
Remote Similarity	0.5952	NPC476756
Remote Similarity	0.5952	NPC244982
Remote Similarity	0.5942	NPC478136
Remote Similarity	0.5935	NPC475518
Remote Similarity	0.5929	NPC473742
Remote Similarity	0.5924	NPC73644
Remote Similarity	0.592	NPC119329
Remote Similarity	0.5912	NPC94881
Remote Similarity	0.5912	NPC265275
Remote Similarity	0.5912	NPC48886
Remote Similarity	0.5909	NPC39485
Remote Similarity	0.5909	NPC221196
Remote Similarity	0.5903	NPC287885
Remote Similarity	0.5893	NPC90150
Remote Similarity	0.5893	NPC109533
Remote Similarity	0.5887	NPC233274
Remote Similarity	0.5887	NPC287638
Remote Similarity	0.5887	NPC194750
Remote Similarity	0.5887	NPC470592
Remote Similarity	0.5887	NPC471083
Remote Similarity	0.5882	NPC473678
Remote Similarity	0.5877	NPC475509
Remote Similarity	0.5873	NPC258130
Remote Similarity	0.5859	NPC218602
Remote Similarity	0.5856	NPC47808
Remote Similarity	0.5854	NPC239768
Remote Similarity	0.5854	NPC128698
Remote Similarity	0.5854	NPC135799
Remote Similarity	0.5852	NPC238323
Remote Similarity	0.5841	NPC286786
Remote Similarity	0.584	NPC97336
Remote Similarity	0.5827	NPC25340
Remote Similarity	0.5826	NPC474971
Remote Similarity	0.582	NPC140300
Remote Similarity	0.582	NPC474164
Remote Similarity	0.5818	NPC84868
Remote Similarity	0.5814	NPC472359
Remote Similarity	0.5812	NPC4309
Remote Similarity	0.5806	NPC474348
Remote Similarity	0.5789	NPC323180
Remote Similarity	0.5789	NPC5280
Remote Similarity	0.5789	NPC132386
Remote Similarity	0.5789	NPC139206
Remote Similarity	0.5776	NPC168231
Remote Similarity	0.5775	NPC73829
Remote Similarity	0.5775	NPC119794
Remote Similarity	0.576	NPC50815
Remote Similarity	0.5758	NPC145501
Remote Similarity	0.5752	NPC290495
Remote Similarity	0.5752	NPC195334
Remote Similarity	0.5748	NPC93179
Remote Similarity	0.5739	NPC239362
Remote Similarity	0.5739	NPC175419
Remote Similarity	0.5738	NPC299654
Remote Similarity	0.5738	NPC253115
Remote Similarity	0.5738	NPC475178
Remote Similarity	0.5738	NPC304899
Remote Similarity	0.5726	NPC21035
Remote Similarity	0.5726	NPC46912
Remote Similarity	0.5726	NPC162107
Remote Similarity	0.5725	NPC56796
Remote Similarity	0.5714	NPC84171
Remote Similarity	0.5714	NPC304646
Remote Similarity	0.5714	NPC28280
Remote Similarity	0.5704	NPC475472
Remote Similarity	0.5704	NPC15249
Remote Similarity	0.5704	NPC25455
Remote Similarity	0.5694	NPC235772
Remote Similarity	0.5694	NPC75318
Remote Similarity	0.5694	NPC280941
Remote Similarity	0.569	NPC147513
Remote Similarity	0.568	NPC39473
Remote Similarity	0.5678	NPC473879
Remote Similarity	0.5678	NPC470612
Remote Similarity	0.5678	NPC470613
Remote Similarity	0.5669	NPC477001
Remote Similarity	0.5669	NPC477000
Remote Similarity	0.5669	NPC476921
Remote Similarity	0.5669	NPC44514
Remote Similarity	0.5667	NPC160506
Remote Similarity	0.5667	NPC471901
Remote Similarity	0.5664	NPC122819
Remote Similarity	0.5664	NPC206735
Remote Similarity	0.5664	NPC261616
Remote Similarity	0.5656	NPC311164
Remote Similarity	0.5656	NPC272732
Remote Similarity	0.5655	NPC145899
Remote Similarity	0.5652	NPC170862
Remote Similarity	0.5649	NPC34977
Remote Similarity	0.5649	NPC246399
Remote Similarity	0.5643	NPC96010
Remote Similarity	0.5643	NPC317654
Remote Similarity	0.5641	NPC264127
Remote Similarity	0.5641	NPC9892
Remote Similarity	0.5641	NPC329943
Remote Similarity	0.5641	NPC323958
Remote Similarity	0.5641	NPC91525
Remote Similarity	0.5641	NPC270957
Remote Similarity	0.5641	NPC119633
Remote Similarity	0.5641	NPC275839
Remote Similarity	0.5641	NPC171698
Remote Similarity	0.5641	NPC321340
Remote Similarity	0.5641	NPC10005
Remote Similarity	0.5635	NPC247060
Remote Similarity	0.563	NPC475049
Remote Similarity	0.5625	NPC76999
Remote Similarity	0.5625	NPC147753
Remote Similarity	0.5625	NPC150057
Remote Similarity	0.562	NPC471902
Remote Similarity	0.562	NPC287118
Remote Similarity	0.562	NPC473690
Remote Similarity	0.562	NPC475061
Remote Similarity	0.5615	NPC470536

Drug Structure

NPD8078 OpenBabel08211712042D 43 48 0 0 1 0 0 0 0 0999 V2000 -3.3409 2.9709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0471 3.2521 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2895 -4.6458 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0198 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 1.9882 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1490 2.8524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9090 -0.1841 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3902 -0.2126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8061 -1.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1134 0.3942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6263 -0.8314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 0.7583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8522 -2.4595 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7045 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8523 0.4920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9075 -1.5622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2148 -0.0057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5287 1.4744 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7085 -0.4792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 1.1105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4083 -2.9516 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7033 -0.9834 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -0.9835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7115 -3.8500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -2.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8522 -1.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7045 -0.9835 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0000 -0.9834 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2600 -1.4755 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7033 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2600 -2.4596 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0460 1.8748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8522 0.4920 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5567 -1.4755 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.1119 -0.9839 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5546 0.4917 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 3.7333 -3.9526 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8412 1.2968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1117 -2.9515 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8521 1.4751 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 1 0 0 0 0 3 26 1 0 0 0 0 6 20 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 27 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 36 1 0 0 0 0 18 38 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 39 1 0 0 0 0 22 39 1 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 30 1 0 0 0 0 25 37 1 0 0 0 0 26 40 2 0 0 0 0 26 42 1 0 0 0 0 27 37 1 6 0 0 0 28 15 1 1 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 29 37 1 6 0 0 0 30 36 1 6 0 0 0 31 25 1 6 0 0 0 31 33 1 0 0 0 0 31 38 1 0 0 0 0 32 24 1 6 0 0 0 32 35 1 0 0 0 0 32 39 1 0 0 0 0 33 42 1 1 0 0 0 34 41 2 0 0 0 0 34 43 1 0 0 0 0 35 36 1 6 0 0 0 35 43 1 0 0 0 0 36 4 1 6 0 0 0 37 5 1 6 0 0 0 M CHG 1 39 1 M END $$$$

External Identifiers

TTD	DNAP001382
DrugBank	DB04834
ChEMBL	CHEMBL1201352
IUPHAR/BPS
PharmaGKB	PA451227
KEGG Drug
PubChem CID	5311398
ChEBI	135845
CAS Number	465499-11-0

Drug Properties

Molecular Weight	597.46
ALogP	-1.4146
MLogP	4.87
XLogP	7.645
HDA	5
HBD	0
Rotatable Bonds	13
TPSA	55.84
RO5 Violation	1