NPASS drugs

Drug Information

Drug ID:	NPD1972
Drug Name:	Fenoldopam Mesylate
Molecular Formula:	C16H16ClNO3.CH4O3S
Canonical SMILES:	CS(=O)(=O)O.Oc1ccc(cc1)C1CNCCc2c1cc(O)c(c2Cl)O
Standard InCHI:	InChI=1S/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)
Standard InCHIKey:	CVKUMNRCIJMVAR-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1972

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	222
0.1-0.2	1458
0.2-0.3	6914
0.3-0.4	6800
0.4-0.5	9132
0.5-0.6	5681
0.6-0.7	658
0.7-0.8	25
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	0.7829	NPC170170
Intermediate Similarity	0.7829	NPC219233
Intermediate Similarity	0.7829	NPC211468
Intermediate Similarity	0.7778	NPC323123
Intermediate Similarity	0.774	NPC318965
Intermediate Similarity	0.7676	NPC85276
Intermediate Similarity	0.7434	NPC33338
Intermediate Similarity	0.7434	NPC302171
Intermediate Similarity	0.7434	NPC300020
Intermediate Similarity	0.7376	NPC146422
Intermediate Similarity	0.7351	NPC271808
Intermediate Similarity	0.7256	NPC277669
Intermediate Similarity	0.7256	NPC76213
Intermediate Similarity	0.7219	NPC323775
Intermediate Similarity	0.7219	NPC236347
Intermediate Similarity	0.7169	NPC477564
Intermediate Similarity	0.7169	NPC2295
Intermediate Similarity	0.7143	NPC268572
Intermediate Similarity	0.7134	NPC207824
Intermediate Similarity	0.7134	NPC60538
Intermediate Similarity	0.7123	NPC283468
Intermediate Similarity	0.7097	NPC149379
Intermediate Similarity	0.7092	NPC146096
Intermediate Similarity	0.7075	NPC122009
Intermediate Similarity	0.7	NPC42644
Remote Similarity	0.698	NPC115627
Remote Similarity	0.698	NPC169207
Remote Similarity	0.698	NPC118522
Remote Similarity	0.6959	NPC15350
Remote Similarity	0.6933	NPC294249
Remote Similarity	0.6923	NPC228343
Remote Similarity	0.6923	NPC48909
Remote Similarity	0.6923	NPC254833
Remote Similarity	0.6918	NPC142599
Remote Similarity	0.6909	NPC191376
Remote Similarity	0.6909	NPC179825
Remote Similarity	0.6909	NPC321505
Remote Similarity	0.6879	NPC239291
Remote Similarity	0.6867	NPC147390
Remote Similarity	0.6867	NPC135538
Remote Similarity	0.6867	NPC246587
Remote Similarity	0.6867	NPC476571
Remote Similarity	0.6867	NPC428
Remote Similarity	0.6867	NPC24233
Remote Similarity	0.6852	NPC323204
Remote Similarity	0.6839	NPC4138
Remote Similarity	0.6839	NPC284183
Remote Similarity	0.6839	NPC121275
Remote Similarity	0.6826	NPC477565
Remote Similarity	0.6826	NPC103379
Remote Similarity	0.6821	NPC284078
Remote Similarity	0.68	NPC81247
Remote Similarity	0.68	NPC35627
Remote Similarity	0.68	NPC476573
Remote Similarity	0.6797	NPC140359
Remote Similarity	0.6797	NPC13020
Remote Similarity	0.6788	NPC185838
Remote Similarity	0.6779	NPC137096
Remote Similarity	0.6752	NPC126859
Remote Similarity	0.6752	NPC259665
Remote Similarity	0.6752	NPC185313
Remote Similarity	0.6752	NPC89769
Remote Similarity	0.6738	NPC68055
Remote Similarity	0.6736	NPC233835
Remote Similarity	0.6735	NPC91452
Remote Similarity	0.6732	NPC298486
Remote Similarity	0.6731	NPC26576
Remote Similarity	0.6731	NPC8305
Remote Similarity	0.6731	NPC66177
Remote Similarity	0.6731	NPC268763
Remote Similarity	0.6708	NPC131204
Remote Similarity	0.6708	NPC301050
Remote Similarity	0.6707	NPC476151
Remote Similarity	0.669	NPC471511
Remote Similarity	0.669	NPC55617
Remote Similarity	0.669	NPC62258
Remote Similarity	0.6689	NPC120280
Remote Similarity	0.6688	NPC124802
Remote Similarity	0.6688	NPC318777
Remote Similarity	0.6686	NPC151895
Remote Similarity	0.6686	NPC97221
Remote Similarity	0.6686	NPC124433
Remote Similarity	0.6686	NPC220858
Remote Similarity	0.6686	NPC192768
Remote Similarity	0.6686	NPC88249
Remote Similarity	0.6686	NPC293871
Remote Similarity	0.6685	NPC109925
Remote Similarity	0.6667	NPC214869
Remote Similarity	0.6648	NPC475215
Remote Similarity	0.6648	NPC108434
Remote Similarity	0.6646	NPC246991
Remote Similarity	0.6644	NPC174096
Remote Similarity	0.6644	NPC244403
Remote Similarity	0.6644	NPC79793
Remote Similarity	0.6644	NPC226401
Remote Similarity	0.6644	NPC147634
Remote Similarity	0.6644	NPC120982
Remote Similarity	0.6628	NPC127674
Remote Similarity	0.6628	NPC5238
Remote Similarity	0.6628	NPC189266
Remote Similarity	0.6628	NPC276588
Remote Similarity	0.6628	NPC204828
Remote Similarity	0.6628	NPC2413
Remote Similarity	0.6628	NPC295691
Remote Similarity	0.6628	NPC172765
Remote Similarity	0.6628	NPC39701
Remote Similarity	0.6628	NPC249797
Remote Similarity	0.6628	NPC278799
Remote Similarity	0.6628	NPC469817
Remote Similarity	0.6628	NPC207757
Remote Similarity	0.6628	NPC184026
Remote Similarity	0.6628	NPC110416
Remote Similarity	0.6628	NPC54379
Remote Similarity	0.6628	NPC193949
Remote Similarity	0.6625	NPC160692
Remote Similarity	0.6624	NPC161593
Remote Similarity	0.6624	NPC145888
Remote Similarity	0.6624	NPC251571
Remote Similarity	0.6624	NPC16031
Remote Similarity	0.6622	NPC471485
Remote Similarity	0.6611	NPC192135
Remote Similarity	0.6611	NPC477020
Remote Similarity	0.6611	NPC66341
Remote Similarity	0.6606	NPC131379
Remote Similarity	0.6604	NPC114102
Remote Similarity	0.6599	NPC257430
Remote Similarity	0.6599	NPC179002
Remote Similarity	0.6599	NPC187583
Remote Similarity	0.6597	NPC477814
Remote Similarity	0.6592	NPC69712
Remote Similarity	0.6592	NPC477562
Remote Similarity	0.6592	NPC26240
Remote Similarity	0.6582	NPC155838
Remote Similarity	0.6575	NPC329969
Remote Similarity	0.6571	NPC18402
Remote Similarity	0.657	NPC475557
Remote Similarity	0.6564	NPC253429
Remote Similarity	0.6564	NPC193528
Remote Similarity	0.6561	NPC8058
Remote Similarity	0.6556	NPC16030
Remote Similarity	0.6554	NPC471179
Remote Similarity	0.6543	NPC6913
Remote Similarity	0.6541	NPC52029
Remote Similarity	0.6541	NPC35961
Remote Similarity	0.6541	NPC195749
Remote Similarity	0.6533	NPC10286
Remote Similarity	0.6533	NPC213
Remote Similarity	0.6527	NPC125852
Remote Similarity	0.6525	NPC125732
Remote Similarity	0.6522	NPC139335
Remote Similarity	0.6522	NPC267237
Remote Similarity	0.6519	NPC153990
Remote Similarity	0.6512	NPC133011
Remote Similarity	0.6512	NPC82285
Remote Similarity	0.6507	NPC96224
Remote Similarity	0.6507	NPC24101
Remote Similarity	0.6507	NPC11554
Remote Similarity	0.6503	NPC231884
Remote Similarity	0.6503	NPC167944
Remote Similarity	0.6503	NPC196479
Remote Similarity	0.6503	NPC42793
Remote Similarity	0.65	NPC329595
Remote Similarity	0.65	NPC326599
Remote Similarity	0.6494	NPC56379
Remote Similarity	0.6486	NPC297657
Remote Similarity	0.6485	NPC314682
Remote Similarity	0.6481	NPC218530
Remote Similarity	0.6479	NPC223393
Remote Similarity	0.6477	NPC27410
Remote Similarity	0.6477	NPC166014
Remote Similarity	0.6474	NPC307020
Remote Similarity	0.6471	NPC217174
Remote Similarity	0.6471	NPC281298
Remote Similarity	0.6471	NPC310338
Remote Similarity	0.6467	NPC474507
Remote Similarity	0.646	NPC208757
Remote Similarity	0.646	NPC88667
Remote Similarity	0.6458	NPC120719
Remote Similarity	0.6457	NPC79328
Remote Similarity	0.6456	NPC301713
Remote Similarity	0.6456	NPC321561
Remote Similarity	0.6456	NPC322366
Remote Similarity	0.6454	NPC109955
Remote Similarity	0.6452	NPC237667
Remote Similarity	0.6448	NPC173416
Remote Similarity	0.6448	NPC148709
Remote Similarity	0.6448	NPC476577
Remote Similarity	0.6447	NPC278652
Remote Similarity	0.6446	NPC474915
Remote Similarity	0.6446	NPC213206
Remote Similarity	0.6446	NPC328750
Remote Similarity	0.6446	NPC188163
Remote Similarity	0.6444	NPC83198
Remote Similarity	0.6444	NPC204908
Remote Similarity	0.6441	NPC60186
Remote Similarity	0.6437	NPC80129
Remote Similarity	0.6437	NPC187022
Remote Similarity	0.6436	NPC51047
Remote Similarity	0.6433	NPC33402
Remote Similarity	0.6429	NPC321133

Drug Structure

NPD1972 OpenBabel08211701392D 31 32 0 0 1 0 0 0 0 0999 V2000 3.0981 -4.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.3735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9773 -5.0358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 -5.9019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4338 -2.8353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7554 -5.3707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.8735 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6119 -4.1050 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6564 -3.8102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.3735 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.1669 -2.1551 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3450 -3.4248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1225 -2.4499 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3006 -3.7195 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4884 -6.0509 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -2.3735 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9444 -1.1802 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8555 -1.7697 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3111 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3111 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3111 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3111 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3111 -1.5000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.1937 -7.0065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.8735 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6774 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8111 -2.0644 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8111 -0.6340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 10 2 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 18 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 23 31 1 0 0 0 0 24 26 2 0 0 0 0 25 26 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	305.08
ALogP	-0.8125
MLogP	2.67
XLogP	2.079
HDA	1
HBD	4
Rotatable Bonds	5
TPSA	72.72
RO5 Violation	0