NPASS drugs

Drug Information

Drug ID:	NPD42
Drug Name:	Bedoradrine Sulfate
Molecular Formula:	2C24H32N2O5.H2O4S
Canonical SMILES:	OS(=O)(=O)O.OCCc1cc(ccc1O)[C@H](CN[C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O.OCCc1cc(ccc1O)[C@H](CN[C@H]1CCc2c(C1)cc(cc2)OCC(=O)N(C)C)O
Standard InCHI:	InChI=1S/2C24H32N2O5.H2O4S/c21-26(2)24(30)15-31-21-7-4-16-3-6-20(12-19(16)13-21)25-14-23(29)17-5-8-22(28)18(11-17)9-10-27;1-5(2,3)4/h24-5,7-8,11,13,20,23,25,27-29H,3,6,9-10,12,14-15H2,1-2H3;(H2,1,2,3,4)/t2*20-,23-;/m00./s1
Standard InCHIKey:	VPCOODFYDJWLHD-YMZXMBPUSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD42

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	173
0.1-0.2	1026
0.2-0.3	2825
0.3-0.4	9290
0.4-0.5	3750
0.5-0.6	8682
0.6-0.7	4825
0.7-0.8	319
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	0.7977	NPC195392
Intermediate Similarity	0.7753	NPC66341
Intermediate Similarity	0.7753	NPC477020
Intermediate Similarity	0.7753	NPC192135
Intermediate Similarity	0.7714	NPC209377
Intermediate Similarity	0.7709	NPC329969
Intermediate Similarity	0.768	NPC220961
Intermediate Similarity	0.767	NPC223077
Intermediate Similarity	0.767	NPC193853
Intermediate Similarity	0.767	NPC56887
Intermediate Similarity	0.764	NPC26240
Intermediate Similarity	0.764	NPC477562
Intermediate Similarity	0.764	NPC69712
Intermediate Similarity	0.7634	NPC475754
Intermediate Similarity	0.763	NPC79328
Intermediate Similarity	0.7622	NPC283207
Intermediate Similarity	0.7607	NPC231163
Intermediate Similarity	0.7607	NPC318591
Intermediate Similarity	0.7572	NPC29647
Intermediate Similarity	0.7571	NPC476573
Intermediate Similarity	0.7571	NPC81247
Intermediate Similarity	0.7571	NPC35627
Intermediate Similarity	0.7571	NPC124657
Intermediate Similarity	0.7557	NPC1229
Intermediate Similarity	0.7554	NPC156576
Intermediate Similarity	0.7553	NPC256124
Intermediate Similarity	0.7541	NPC230276
Intermediate Similarity	0.7528	NPC12053
Intermediate Similarity	0.7528	NPC145832
Intermediate Similarity	0.7528	NPC474931
Intermediate Similarity	0.7528	NPC158376
Intermediate Similarity	0.7528	NPC205421
Intermediate Similarity	0.7528	NPC306555
Intermediate Similarity	0.7528	NPC81218
Intermediate Similarity	0.7528	NPC117188
Intermediate Similarity	0.7514	NPC3375
Intermediate Similarity	0.7514	NPC255607
Intermediate Similarity	0.75	NPC476575
Intermediate Similarity	0.75	NPC79402
Intermediate Similarity	0.75	NPC248642
Intermediate Similarity	0.75	NPC80759
Intermediate Similarity	0.7486	NPC221864
Intermediate Similarity	0.7486	NPC474507
Intermediate Similarity	0.7486	NPC119068
Intermediate Similarity	0.7486	NPC40496
Intermediate Similarity	0.7474	NPC66909
Intermediate Similarity	0.7459	NPC135772
Intermediate Similarity	0.7458	NPC324144
Intermediate Similarity	0.7446	NPC257269
Intermediate Similarity	0.7443	NPC119649
Intermediate Similarity	0.7443	NPC271388
Intermediate Similarity	0.7443	NPC230956
Intermediate Similarity	0.7443	NPC205255
Intermediate Similarity	0.7443	NPC235143
Intermediate Similarity	0.7433	NPC237579
Intermediate Similarity	0.7427	NPC207824
Intermediate Similarity	0.7427	NPC60538
Intermediate Similarity	0.7416	NPC78222
Intermediate Similarity	0.7416	NPC212794
Intermediate Similarity	0.7416	NPC13504
Intermediate Similarity	0.7416	NPC306843
Intermediate Similarity	0.7416	NPC96603
Intermediate Similarity	0.7416	NPC196447
Intermediate Similarity	0.7416	NPC253043
Intermediate Similarity	0.7416	NPC136508
Intermediate Similarity	0.7416	NPC477563
Intermediate Similarity	0.7409	NPC254045
Intermediate Similarity	0.7409	NPC151470
Intermediate Similarity	0.7409	NPC201055
Intermediate Similarity	0.7409	NPC64576
Intermediate Similarity	0.7407	NPC117717
Intermediate Similarity	0.7403	NPC108434
Intermediate Similarity	0.7403	NPC475215
Intermediate Similarity	0.7401	NPC469479
Intermediate Similarity	0.7398	NPC11708
Intermediate Similarity	0.7394	NPC82457
Intermediate Similarity	0.7394	NPC274661
Intermediate Similarity	0.7394	NPC175890
Intermediate Similarity	0.7394	NPC11296
Intermediate Similarity	0.7394	NPC48490
Intermediate Similarity	0.7391	NPC99179
Intermediate Similarity	0.7391	NPC126284
Intermediate Similarity	0.7391	NPC267408
Intermediate Similarity	0.7386	NPC7393
Intermediate Similarity	0.7377	NPC241704
Intermediate Similarity	0.7377	NPC476577
Intermediate Similarity	0.7377	NPC173416
Intermediate Similarity	0.7377	NPC148709
Intermediate Similarity	0.7371	NPC203784
Intermediate Similarity	0.7371	NPC126519
Intermediate Similarity	0.7371	NPC323443
Intermediate Similarity	0.7371	NPC180756
Intermediate Similarity	0.7371	NPC170503
Intermediate Similarity	0.7356	NPC477564
Intermediate Similarity	0.7356	NPC2295
Intermediate Similarity	0.7354	NPC60295
Intermediate Similarity	0.7354	NPC191132
Intermediate Similarity	0.7351	NPC476574
Intermediate Similarity	0.7351	NPC312918
Intermediate Similarity	0.7351	NPC477561
Intermediate Similarity	0.7351	NPC305847
Intermediate Similarity	0.7351	NPC155442
Intermediate Similarity	0.7348	NPC109925
Intermediate Similarity	0.7345	NPC166014
Intermediate Similarity	0.7345	NPC226428
Intermediate Similarity	0.7345	NPC27410
Intermediate Similarity	0.7341	NPC76213
Intermediate Similarity	0.7341	NPC277669
Intermediate Similarity	0.7333	NPC150879
Intermediate Similarity	0.733	NPC476572
Intermediate Similarity	0.7326	NPC95426
Intermediate Similarity	0.7326	NPC302245
Intermediate Similarity	0.7326	NPC16357
Intermediate Similarity	0.7322	NPC477558
Intermediate Similarity	0.7318	NPC134858
Intermediate Similarity	0.7312	NPC302449
Intermediate Similarity	0.7297	NPC32154
Intermediate Similarity	0.7287	NPC139783
Intermediate Similarity	0.7287	NPC57036
Intermediate Similarity	0.7287	NPC65312
Intermediate Similarity	0.7273	NPC160931
Intermediate Similarity	0.7273	NPC37205
Intermediate Similarity	0.7268	NPC2314
Intermediate Similarity	0.7263	NPC124433
Intermediate Similarity	0.7263	NPC233650
Intermediate Similarity	0.7263	NPC475393
Intermediate Similarity	0.7263	NPC293871
Intermediate Similarity	0.7262	NPC204546
Intermediate Similarity	0.7262	NPC470925
Intermediate Similarity	0.7258	NPC115906
Intermediate Similarity	0.7253	NPC152212
Intermediate Similarity	0.7251	NPC245974
Intermediate Similarity	0.7249	NPC275680
Intermediate Similarity	0.7249	NPC22115
Intermediate Similarity	0.7243	NPC114364
Intermediate Similarity	0.7243	NPC320223
Intermediate Similarity	0.7238	NPC252960
Intermediate Similarity	0.7238	NPC204947
Intermediate Similarity	0.7238	NPC210140
Intermediate Similarity	0.7225	NPC478093
Intermediate Similarity	0.7225	NPC476565
Intermediate Similarity	0.7222	NPC169743
Intermediate Similarity	0.7222	NPC4138
Intermediate Similarity	0.7222	NPC121275
Intermediate Similarity	0.7222	NPC469505
Intermediate Similarity	0.7222	NPC284183
Intermediate Similarity	0.7219	NPC138083
Intermediate Similarity	0.7219	NPC116284
Intermediate Similarity	0.7219	NPC275132
Intermediate Similarity	0.7216	NPC123323
Intermediate Similarity	0.7216	NPC99659
Intermediate Similarity	0.7216	NPC325871
Intermediate Similarity	0.7213	NPC239775
Intermediate Similarity	0.7211	NPC206900
Intermediate Similarity	0.7209	NPC476151
Intermediate Similarity	0.7204	NPC243454
Intermediate Similarity	0.7204	NPC475479
Intermediate Similarity	0.72	NPC114124
Intermediate Similarity	0.7198	NPC204908
Intermediate Similarity	0.7198	NPC83198
Intermediate Similarity	0.7196	NPC214116
Intermediate Similarity	0.7193	NPC185838
Intermediate Similarity	0.7191	NPC59028
Intermediate Similarity	0.7191	NPC22014
Intermediate Similarity	0.7191	NPC92191
Intermediate Similarity	0.7189	NPC32064
Intermediate Similarity	0.7188	NPC471563
Intermediate Similarity	0.7188	NPC478092
Intermediate Similarity	0.7188	NPC473589
Intermediate Similarity	0.7188	NPC478091
Intermediate Similarity	0.7188	NPC30182
Intermediate Similarity	0.7182	NPC256012
Intermediate Similarity	0.7182	NPC250846
Intermediate Similarity	0.7182	NPC53146
Intermediate Similarity	0.7182	NPC286790
Intermediate Similarity	0.7182	NPC188120
Intermediate Similarity	0.7182	NPC317272
Intermediate Similarity	0.7182	NPC240841
Intermediate Similarity	0.7182	NPC268503
Intermediate Similarity	0.7182	NPC42549
Intermediate Similarity	0.7181	NPC276120
Intermediate Similarity	0.7174	NPC190783
Intermediate Similarity	0.7174	NPC232386
Intermediate Similarity	0.7174	NPC152680
Intermediate Similarity	0.7173	NPC196231
Intermediate Similarity	0.7173	NPC223236
Intermediate Similarity	0.7173	NPC259350
Intermediate Similarity	0.7168	NPC476571
Intermediate Similarity	0.7168	NPC135538
Intermediate Similarity	0.7168	NPC428
Intermediate Similarity	0.7168	NPC246587
Intermediate Similarity	0.7168	NPC24233
Intermediate Similarity	0.7168	NPC147390
Intermediate Similarity	0.7167	NPC218614
Intermediate Similarity	0.7166	NPC239584
Intermediate Similarity	0.7166	NPC286119
Intermediate Similarity	0.7165	NPC50548
Intermediate Similarity	0.7165	NPC293624
Intermediate Similarity	0.7159	NPC475557
Intermediate Similarity	0.7158	NPC118274

Drug Structure

NPD42 OpenBabel08201723032D 77 80 0 0 1 0 0 0 0 0999 V2000 10.0263 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -14.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -11.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -12.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1603 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -10.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8923 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8923 -12.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -11.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -13.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -8.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -7.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -12.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -11.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3564 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -2.0000 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 7.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8923 -2.5000 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 3.0981 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -0.5000 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 8.2942 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0263 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6244 -3.5000 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 3.9641 -3.5000 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 9.1603 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 10.8923 -3.5000 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 4.8301 -4.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 12.6244 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.4904 -2.0000 0.0000 N 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 1.3660 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7583 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 18.8564 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 17.8564 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -7.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -5.0000 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 0.5000 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 18.7224 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3564 -1.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 7 1 0 0 0 0 4 16 2 0 0 0 0 5 8 2 0 0 0 0 5 17 1 0 0 0 0 6 20 1 0 0 0 0 7 21 2 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 18 1 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 12 20 1 0 0 0 0 13 19 2 0 0 0 0 13 21 1 0 0 0 0 14 25 1 0 0 0 0 15 24 1 0 0 0 0 15 31 1 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 18 22 2 0 0 0 0 20 25 1 1 0 0 0 21 31 1 0 0 0 0 22 28 1 0 0 0 0 23 14 1 1 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 30 2 0 0 0 0 25 68 1 0 0 0 0 27 69 1 0 0 0 0 28 70 1 0 0 0 0 29 71 1 0 0 0 0 32 57 1 0 0 0 0 33 57 1 0 0 0 0 34 37 1 0 0 0 0 34 47 1 0 0 0 0 35 38 1 0 0 0 0 35 47 2 0 0 0 0 36 39 2 0 0 0 0 36 48 1 0 0 0 0 37 51 1 0 0 0 0 38 52 2 0 0 0 0 39 53 1 0 0 0 0 40 41 1 0 0 0 0 40 49 1 0 0 0 0 41 58 1 0 0 0 0 42 48 2 0 0 0 0 42 49 1 0 0 0 0 43 50 1 0 0 0 0 43 51 1 0 0 0 0 44 50 2 0 0 0 0 44 52 1 0 0 0 0 45 56 1 0 0 0 0 46 55 1 0 0 0 0 46 62 1 0 0 0 0 47 50 1 0 0 0 0 48 54 1 0 0 0 0 49 53 2 0 0 0 0 51 56 1 1 0 0 0 52 62 1 0 0 0 0 53 59 1 0 0 0 0 54 45 1 6 0 0 0 54 60 1 0 0 0 0 55 57 1 0 0 0 0 55 61 2 0 0 0 0 56 72 1 0 0 0 0 58 73 1 0 0 0 0 59 74 1 0 0 0 0 60 75 1 0 0 0 0 63 67 1 0 0 0 0 63 76 1 0 0 0 0 64 67 1 0 0 0 0 64 77 1 0 0 0 0 65 67 2 0 0 0 0 66 67 2 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	428.23
ALogP	-2.5726
MLogP	3.33
XLogP	1.748
HDA	5
HBD	4
Rotatable Bonds	15
TPSA	102.26
RO5 Violation	0