NPASS drugs

Drug Information

Drug ID:	NPD6851
Drug Name:	Moexipril Hydrochloride
Molecular Formula:	C27H34N2O7.ClH
Canonical SMILES:	CCOC(=O)[C@@H](N[C@H](C(=O)N1Cc2cc(OC)c(cc2C[C@H]1C(=O)O)OC)C)CCc1ccccc1.Cl
Standard InCHI:	InChI=1S/C27H34N2O7.ClH/c1-5-36-27(33)21(12-11-18-9-7-6-8-10-18)28-17(2)25(30)29-16-20-15-24(35-4)23(34-3)14-19(20)13-22(29)26(31)32;/h6-10,14-15,17,21-22,28H,5,11-13,16H2,1-4H3,(H,31,32);1H/t17-,21-,22-;/m0./s1
Standard InCHIKey:	JXRAXHBVZQZSIC-JKVLGAQCSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6851

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	170
0.1-0.2	927
0.2-0.3	3152
0.3-0.4	9258
0.4-0.5	3467
0.5-0.6	11261
0.6-0.7	2068
0.7-0.8	575
0.8-0.85	12
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	0.8204	NPC60538
Intermediate Similarity	0.8204	NPC207824
Intermediate Similarity	0.8182	NPC164608
Intermediate Similarity	0.8122	NPC138083
Intermediate Similarity	0.8122	NPC102760
Intermediate Similarity	0.8107	NPC76213
Intermediate Similarity	0.8107	NPC277669
Intermediate Similarity	0.8092	NPC158900
Intermediate Similarity	0.8043	NPC174122
Intermediate Similarity	0.8043	NPC64140
Intermediate Similarity	0.8011	NPC220961
Intermediate Similarity	0.8	NPC32064
Intermediate Similarity	0.7989	NPC234069
Intermediate Similarity	0.7965	NPC80129
Intermediate Similarity	0.7965	NPC187022
Intermediate Similarity	0.7964	NPC185838
Intermediate Similarity	0.7955	NPC4138
Intermediate Similarity	0.7955	NPC121275
Intermediate Similarity	0.7955	NPC284183
Intermediate Similarity	0.7939	NPC188163
Intermediate Similarity	0.7939	NPC474915
Intermediate Similarity	0.7939	NPC213206
Intermediate Similarity	0.7939	NPC328750
Intermediate Similarity	0.7929	NPC428
Intermediate Similarity	0.7929	NPC476571
Intermediate Similarity	0.7929	NPC246587
Intermediate Similarity	0.7929	NPC24233
Intermediate Similarity	0.7929	NPC135538
Intermediate Similarity	0.7929	NPC147390
Intermediate Similarity	0.7907	NPC477564
Intermediate Similarity	0.7907	NPC2295
Intermediate Similarity	0.7898	NPC475393
Intermediate Similarity	0.788	NPC276120
Intermediate Similarity	0.7879	NPC314682
Intermediate Similarity	0.7872	NPC469815
Intermediate Similarity	0.7872	NPC469816
Intermediate Similarity	0.787	NPC179825
Intermediate Similarity	0.787	NPC191376
Intermediate Similarity	0.787	NPC321505
Intermediate Similarity	0.7866	NPC253429
Intermediate Similarity	0.7853	NPC242728
Intermediate Similarity	0.7833	NPC108434
Intermediate Similarity	0.7833	NPC475215
Intermediate Similarity	0.7824	NPC473460
Intermediate Similarity	0.7802	NPC222524
Intermediate Similarity	0.7798	NPC294249
Intermediate Similarity	0.7784	NPC473422
Intermediate Similarity	0.7778	NPC109925
Intermediate Similarity	0.7765	NPC476151
Intermediate Similarity	0.7754	NPC237579
Intermediate Similarity	0.7738	NPC136860
Intermediate Similarity	0.7738	NPC476567
Intermediate Similarity	0.7738	NPC128019
Intermediate Similarity	0.7737	NPC149962
Intermediate Similarity	0.7737	NPC125924
Intermediate Similarity	0.7733	NPC97221
Intermediate Similarity	0.7733	NPC151895
Intermediate Similarity	0.7733	NPC192768
Intermediate Similarity	0.7733	NPC220858
Intermediate Similarity	0.7733	NPC88249
Intermediate Similarity	0.7719	NPC475959
Intermediate Similarity	0.7705	NPC241704
Intermediate Similarity	0.7705	NPC474470
Intermediate Similarity	0.7701	NPC230098
Intermediate Similarity	0.7696	NPC144314
Intermediate Similarity	0.7674	NPC477565
Intermediate Similarity	0.7674	NPC103379
Intermediate Similarity	0.7661	NPC476144
Intermediate Similarity	0.7661	NPC210437
Intermediate Similarity	0.7661	NPC106295
Intermediate Similarity	0.7661	NPC51957
Intermediate Similarity	0.7661	NPC16107
Intermediate Similarity	0.766	NPC29531
Intermediate Similarity	0.7657	NPC276588
Intermediate Similarity	0.7657	NPC184026
Intermediate Similarity	0.7657	NPC54379
Intermediate Similarity	0.7657	NPC172765
Intermediate Similarity	0.7657	NPC110416
Intermediate Similarity	0.7657	NPC2413
Intermediate Similarity	0.7657	NPC39701
Intermediate Similarity	0.7657	NPC189266
Intermediate Similarity	0.7657	NPC127674
Intermediate Similarity	0.7657	NPC193949
Intermediate Similarity	0.7657	NPC469817
Intermediate Similarity	0.7657	NPC295691
Intermediate Similarity	0.7657	NPC5238
Intermediate Similarity	0.7657	NPC204828
Intermediate Similarity	0.7657	NPC249797
Intermediate Similarity	0.7657	NPC278799
Intermediate Similarity	0.7657	NPC207757
Intermediate Similarity	0.7656	NPC50548
Intermediate Similarity	0.7644	NPC477258
Intermediate Similarity	0.7634	NPC315542
Intermediate Similarity	0.7622	NPC160692
Intermediate Similarity	0.7622	NPC32154
Intermediate Similarity	0.7619	NPC66518
Intermediate Similarity	0.7617	NPC123859
Intermediate Similarity	0.7616	NPC7467
Intermediate Similarity	0.7614	NPC25084
Intermediate Similarity	0.7614	NPC247639
Intermediate Similarity	0.7614	NPC126519
Intermediate Similarity	0.7614	NPC170503
Intermediate Similarity	0.7614	NPC203784
Intermediate Similarity	0.7611	NPC476573
Intermediate Similarity	0.7611	NPC256012
Intermediate Similarity	0.7611	NPC42549
Intermediate Similarity	0.7611	NPC317272
Intermediate Similarity	0.7611	NPC35627
Intermediate Similarity	0.7611	NPC240841
Intermediate Similarity	0.7611	NPC268503
Intermediate Similarity	0.7611	NPC81247
Intermediate Similarity	0.7611	NPC250846
Intermediate Similarity	0.7606	NPC477259
Intermediate Similarity	0.7606	NPC169387
Intermediate Similarity	0.7604	NPC24228
Intermediate Similarity	0.7598	NPC233650
Intermediate Similarity	0.7592	NPC471563
Intermediate Similarity	0.7586	NPC119669
Intermediate Similarity	0.7584	NPC135006
Intermediate Similarity	0.7579	NPC226708
Intermediate Similarity	0.7565	NPC124302
Intermediate Similarity	0.7565	NPC215098
Intermediate Similarity	0.7565	NPC46744
Intermediate Similarity	0.7565	NPC70290
Intermediate Similarity	0.7565	NPC14622
Intermediate Similarity	0.7565	NPC73020
Intermediate Similarity	0.7556	NPC231198
Intermediate Similarity	0.7556	NPC134858
Intermediate Similarity	0.7529	NPC274026
Intermediate Similarity	0.7528	NPC111485
Intermediate Similarity	0.7528	NPC59028
Intermediate Similarity	0.7528	NPC92191
Intermediate Similarity	0.7527	NPC241055
Intermediate Similarity	0.7527	NPC27887
Intermediate Similarity	0.7527	NPC474745
Intermediate Similarity	0.7527	NPC306804
Intermediate Similarity	0.7526	NPC473378
Intermediate Similarity	0.7526	NPC267414
Intermediate Similarity	0.7526	NPC473407
Intermediate Similarity	0.75	NPC192135
Intermediate Similarity	0.75	NPC476569
Intermediate Similarity	0.75	NPC2314
Intermediate Similarity	0.75	NPC116007
Intermediate Similarity	0.75	NPC66341
Intermediate Similarity	0.75	NPC477020
Intermediate Similarity	0.7487	NPC72788
Intermediate Similarity	0.7487	NPC226652
Intermediate Similarity	0.7487	NPC314100
Intermediate Similarity	0.7487	NPC120671
Intermediate Similarity	0.7486	NPC69712
Intermediate Similarity	0.7486	NPC26240
Intermediate Similarity	0.7486	NPC474708
Intermediate Similarity	0.7486	NPC477562
Intermediate Similarity	0.7474	NPC208890
Intermediate Similarity	0.7473	NPC210140
Intermediate Similarity	0.7473	NPC474325
Intermediate Similarity	0.7473	NPC150879
Intermediate Similarity	0.7459	NPC238530
Intermediate Similarity	0.7459	NPC304675
Intermediate Similarity	0.7459	NPC232514
Intermediate Similarity	0.7459	NPC276944
Intermediate Similarity	0.7458	NPC319320
Intermediate Similarity	0.7458	NPC216459
Intermediate Similarity	0.7458	NPC287757
Intermediate Similarity	0.7458	NPC41178
Intermediate Similarity	0.7458	NPC138487
Intermediate Similarity	0.7457	NPC324081
Intermediate Similarity	0.7456	NPC323123
Intermediate Similarity	0.7447	NPC299806
Intermediate Similarity	0.7443	NPC210148
Intermediate Similarity	0.7443	NPC233029
Intermediate Similarity	0.7443	NPC133011
Intermediate Similarity	0.7443	NPC82285
Intermediate Similarity	0.7442	NPC130926
Intermediate Similarity	0.7439	NPC160193
Intermediate Similarity	0.7435	NPC11296
Intermediate Similarity	0.7435	NPC48490
Intermediate Similarity	0.7435	NPC175890
Intermediate Similarity	0.7435	NPC82457
Intermediate Similarity	0.7435	NPC274661
Intermediate Similarity	0.7433	NPC243454
Intermediate Similarity	0.7433	NPC475479
Intermediate Similarity	0.7433	NPC267408
Intermediate Similarity	0.7432	NPC82533
Intermediate Similarity	0.7432	NPC273755
Intermediate Similarity	0.7432	NPC290759
Intermediate Similarity	0.7432	NPC475845
Intermediate Similarity	0.7432	NPC158148
Intermediate Similarity	0.7432	NPC266176
Intermediate Similarity	0.7427	NPC478007
Intermediate Similarity	0.7421	NPC124626
Intermediate Similarity	0.7419	NPC237044
Intermediate Similarity	0.7418	NPC86144
Intermediate Similarity	0.7418	NPC304659
Intermediate Similarity	0.7418	NPC474858
Intermediate Similarity	0.7416	NPC147091
Intermediate Similarity	0.7416	NPC146288
Intermediate Similarity	0.7411	NPC119818
Intermediate Similarity	0.7411	NPC2173
Intermediate Similarity	0.7411	NPC328700

Drug Structure

NPD6851 OpenBabel08211710072D 39 40 0 0 1 0 0 0 0 0999 V2000 6.5622 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -5.5000 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 6.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4282 -3.5000 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 5.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.5000 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 4.8301 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5622 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2321 -5.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9641 -8.5000 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 3.0981 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -8.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5776 -3.0412 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 3 34 1 0 0 0 0 4 35 1 0 0 0 0 5 36 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 9 18 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 23 1 0 0 0 0 15 20 2 0 0 0 0 15 24 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 2 1 1 0 0 0 17 25 1 0 0 0 0 17 28 1 0 0 0 0 19 20 1 0 0 0 0 21 12 1 6 0 0 0 21 27 1 0 0 0 0 21 28 1 0 0 0 0 22 26 1 1 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 25 29 1 0 0 0 0 25 30 2 0 0 0 0 26 31 2 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 32 39 1 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	498.24
ALogP	-1.7086
MLogP	3.44
XLogP	4.859
HDA	7
HBD	2
Rotatable Bonds	18
TPSA	114.4
RO5 Violation	1