NPASS drugs

Drug Information

Drug ID:	NPD6297
Drug Name:	moexiprilat
Molecular Formula:	C25H30N2O7
Canonical SMILES:	COc1cc2C[C@@H](C(=O)O)N(Cc2cc1OC)C(=O)[C@@H](N[C@H](C(=O)O)CCc1ccccc1)C
Standard InCHI:	InChI=1S/C25H30N2O7/c1-15(26-19(24(29)30)10-9-16-7-5-4-6-8-16)23(28)27-14-18-13-22(34-3)21(33-2)12-17(18)11-20(27)25(31)32/h4-8,12-13,15,19-20,26H,9-11,14H2,1-3H3,(H,29,30)(H,31,32)/t15-,19-,20-/m0/s1
Standard InCHIKey:	CMPAGYDKASJORH-YSSFQJQWSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD6297

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	181
0.1-0.2	928
0.2-0.3	3428
0.3-0.4	9127
0.4-0.5	3441
0.5-0.6	11205
0.6-0.7	2004
0.7-0.8	542
0.8-0.85	34
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	0.8405	NPC60538
Intermediate Similarity	0.8405	NPC207824
Intermediate Similarity	0.8303	NPC76213
Intermediate Similarity	0.8303	NPC277669
Intermediate Similarity	0.8202	NPC102760
Intermediate Similarity	0.8161	NPC164608
Intermediate Similarity	0.816	NPC185838
Intermediate Similarity	0.8137	NPC328750
Intermediate Similarity	0.8137	NPC474915
Intermediate Similarity	0.8137	NPC188163
Intermediate Similarity	0.8137	NPC213206
Intermediate Similarity	0.8121	NPC428
Intermediate Similarity	0.8121	NPC24233
Intermediate Similarity	0.8121	NPC135538
Intermediate Similarity	0.8121	NPC476571
Intermediate Similarity	0.8121	NPC147390
Intermediate Similarity	0.8121	NPC246587
Intermediate Similarity	0.8101	NPC138083
Intermediate Similarity	0.8095	NPC477564
Intermediate Similarity	0.8095	NPC2295
Intermediate Similarity	0.8075	NPC314682
Intermediate Similarity	0.8063	NPC253429
Intermediate Similarity	0.8061	NPC191376
Intermediate Similarity	0.8061	NPC179825
Intermediate Similarity	0.8061	NPC321505
Intermediate Similarity	0.8047	NPC187022
Intermediate Similarity	0.8047	NPC80129
Intermediate Similarity	0.8043	NPC469815
Intermediate Similarity	0.8043	NPC469816
Intermediate Similarity	0.8035	NPC121275
Intermediate Similarity	0.8035	NPC284183
Intermediate Similarity	0.8035	NPC4138
Intermediate Similarity	0.8022	NPC64140
Intermediate Similarity	0.8022	NPC174122
Intermediate Similarity	0.7988	NPC294249
Intermediate Similarity	0.7978	NPC222524
Intermediate Similarity	0.7978	NPC32064
Intermediate Similarity	0.7967	NPC234069
Intermediate Similarity	0.7952	NPC476151
Intermediate Similarity	0.7927	NPC136860
Intermediate Similarity	0.7927	NPC476567
Intermediate Similarity	0.7927	NPC128019
Intermediate Similarity	0.7917	NPC192768
Intermediate Similarity	0.7917	NPC151895
Intermediate Similarity	0.7917	NPC88249
Intermediate Similarity	0.7917	NPC97221
Intermediate Similarity	0.7917	NPC220858
Intermediate Similarity	0.7904	NPC475959
Intermediate Similarity	0.7903	NPC125924
Intermediate Similarity	0.7889	NPC220961
Intermediate Similarity	0.7874	NPC475393
Intermediate Similarity	0.7861	NPC158900
Intermediate Similarity	0.7857	NPC477565
Intermediate Similarity	0.7857	NPC103379
Intermediate Similarity	0.7853	NPC109925
Intermediate Similarity	0.7844	NPC51957
Intermediate Similarity	0.7844	NPC16107
Intermediate Similarity	0.7844	NPC476144
Intermediate Similarity	0.7844	NPC210437
Intermediate Similarity	0.7844	NPC106295
Intermediate Similarity	0.7836	NPC172765
Intermediate Similarity	0.7836	NPC278799
Intermediate Similarity	0.7836	NPC189266
Intermediate Similarity	0.7836	NPC276588
Intermediate Similarity	0.7836	NPC54379
Intermediate Similarity	0.7836	NPC204828
Intermediate Similarity	0.7836	NPC2413
Intermediate Similarity	0.7836	NPC184026
Intermediate Similarity	0.7836	NPC249797
Intermediate Similarity	0.7836	NPC39701
Intermediate Similarity	0.7836	NPC207757
Intermediate Similarity	0.7836	NPC193949
Intermediate Similarity	0.7836	NPC127674
Intermediate Similarity	0.7836	NPC295691
Intermediate Similarity	0.7836	NPC469817
Intermediate Similarity	0.7836	NPC5238
Intermediate Similarity	0.7836	NPC110416
Intermediate Similarity	0.7812	NPC160692
Intermediate Similarity	0.7809	NPC108434
Intermediate Similarity	0.7809	NPC475215
Intermediate Similarity	0.7805	NPC66518
Intermediate Similarity	0.7801	NPC473460
Intermediate Similarity	0.7798	NPC7467
Intermediate Similarity	0.7791	NPC170503
Intermediate Similarity	0.7791	NPC203784
Intermediate Similarity	0.7791	NPC126519
Intermediate Similarity	0.7784	NPC476573
Intermediate Similarity	0.7784	NPC81247
Intermediate Similarity	0.7784	NPC35627
Intermediate Similarity	0.7772	NPC477259
Intermediate Similarity	0.7772	NPC169387
Intermediate Similarity	0.7766	NPC24228
Intermediate Similarity	0.7765	NPC119669
Intermediate Similarity	0.776	NPC276120
Intermediate Similarity	0.7759	NPC135006
Intermediate Similarity	0.7742	NPC226708
Intermediate Similarity	0.7737	NPC242728
Intermediate Similarity	0.7713	NPC477258
Intermediate Similarity	0.7701	NPC111485
Intermediate Similarity	0.7697	NPC241055
Intermediate Similarity	0.768	NPC241704
Intermediate Similarity	0.768	NPC474470
Intermediate Similarity	0.767	NPC233650
Intermediate Similarity	0.767	NPC476569
Intermediate Similarity	0.7668	NPC473422
Intermediate Similarity	0.7667	NPC477020
Intermediate Similarity	0.7667	NPC192135
Intermediate Similarity	0.7667	NPC66341
Intermediate Similarity	0.7663	NPC116007
Intermediate Similarity	0.7654	NPC26240
Intermediate Similarity	0.7654	NPC69712
Intermediate Similarity	0.7654	NPC477562
Intermediate Similarity	0.7636	NPC323123
Intermediate Similarity	0.7634	NPC29531
Intermediate Similarity	0.7634	NPC237579
Intermediate Similarity	0.7634	NPC208890
Intermediate Similarity	0.763	NPC41178
Intermediate Similarity	0.763	NPC216459
Intermediate Similarity	0.763	NPC138487
Intermediate Similarity	0.7627	NPC134858
Intermediate Similarity	0.7627	NPC238530
Intermediate Similarity	0.7627	NPC276944
Intermediate Similarity	0.7627	NPC232514
Intermediate Similarity	0.7627	NPC231198
Intermediate Similarity	0.7625	NPC160193
Intermediate Similarity	0.7619	NPC149962
Intermediate Similarity	0.7616	NPC233029
Intermediate Similarity	0.7616	NPC210148
Intermediate Similarity	0.7602	NPC274026
Intermediate Similarity	0.76	NPC59028
Intermediate Similarity	0.76	NPC92191
Intermediate Similarity	0.7596	NPC32154
Intermediate Similarity	0.7596	NPC27887
Intermediate Similarity	0.7586	NPC247639
Intermediate Similarity	0.7586	NPC25084
Intermediate Similarity	0.7586	NPC146288
Intermediate Similarity	0.7584	NPC317272
Intermediate Similarity	0.7584	NPC250846
Intermediate Similarity	0.7584	NPC42549
Intermediate Similarity	0.7584	NPC256012
Intermediate Similarity	0.7584	NPC268503
Intermediate Similarity	0.7584	NPC240841
Intermediate Similarity	0.7584	NPC86144
Intermediate Similarity	0.7584	NPC304659
Intermediate Similarity	0.7581	NPC230098
Intermediate Similarity	0.7579	NPC144314
Intermediate Similarity	0.7576	NPC211468
Intermediate Similarity	0.7576	NPC170170
Intermediate Similarity	0.7576	NPC219233
Intermediate Similarity	0.7569	NPC2314
Intermediate Similarity	0.7566	NPC471563
Intermediate Similarity	0.7561	NPC131204
Intermediate Similarity	0.7561	NPC301050
Intermediate Similarity	0.7558	NPC476568
Intermediate Similarity	0.7558	NPC326316
Intermediate Similarity	0.7558	NPC81733
Intermediate Similarity	0.7558	NPC476579
Intermediate Similarity	0.7557	NPC166014
Intermediate Similarity	0.7557	NPC27410
Intermediate Similarity	0.7556	NPC152212
Intermediate Similarity	0.7542	NPC210140
Intermediate Similarity	0.7542	NPC150879
Intermediate Similarity	0.7539	NPC50548
Intermediate Similarity	0.7529	NPC287757
Intermediate Similarity	0.7529	NPC324081
Intermediate Similarity	0.7529	NPC319320
Intermediate Similarity	0.7528	NPC2770
Intermediate Similarity	0.7528	NPC39103
Intermediate Similarity	0.7515	NPC130926
Intermediate Similarity	0.7514	NPC133011
Intermediate Similarity	0.7514	NPC82285
Intermediate Similarity	0.7514	NPC116284
Intermediate Similarity	0.7513	NPC46990
Intermediate Similarity	0.75	NPC267414
Intermediate Similarity	0.75	NPC474745
Intermediate Similarity	0.75	NPC82533
Intermediate Similarity	0.75	NPC158148
Intermediate Similarity	0.75	NPC290759
Intermediate Similarity	0.75	NPC123859
Intermediate Similarity	0.75	NPC172403
Intermediate Similarity	0.75	NPC266176
Intermediate Similarity	0.75	NPC474507
Intermediate Similarity	0.7487	NPC124626
Intermediate Similarity	0.7486	NPC234392
Intermediate Similarity	0.7486	NPC31311
Intermediate Similarity	0.7486	NPC147091
Intermediate Similarity	0.7486	NPC264850
Intermediate Similarity	0.7486	NPC13916
Intermediate Similarity	0.7473	NPC4669
Intermediate Similarity	0.7473	NPC135772
Intermediate Similarity	0.7473	NPC83511
Intermediate Similarity	0.7472	NPC324144
Intermediate Similarity	0.7472	NPC189470
Intermediate Similarity	0.7472	NPC59567
Intermediate Similarity	0.7469	NPC257390
Intermediate Similarity	0.7459	NPC476574
Intermediate Similarity	0.7459	NPC474708
Intermediate Similarity	0.7459	NPC6152
Intermediate Similarity	0.7459	NPC312918
Intermediate Similarity	0.7459	NPC155442

Drug Structure

NPD6297 OpenBabel08211709092D 37 39 0 0 1 0 0 0 0 0999 V2000 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 33 1 0 0 0 0 3 34 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 16 2 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 11 17 1 0 0 0 0 11 20 1 0 0 0 0 12 17 2 0 0 0 0 12 21 1 0 0 0 0 13 18 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 27 1 0 0 0 0 15 1 1 6 0 0 0 15 23 1 0 0 0 0 15 26 1 0 0 0 0 17 18 1 0 0 0 0 19 10 1 1 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 20 25 1 6 0 0 0 20 27 1 0 0 0 0 21 22 2 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 29 2 0 0 0 0 24 30 1 0 0 0 0 25 31 2 0 0 0 0 25 32 1 0 0 0 0 26 35 1 0 0 0 0 30 36 1 0 0 0 0 32 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6572
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	470.21
ALogP	-2.21
MLogP	3.22
XLogP	4.115
HDA	7
HBD	3
Rotatable Bonds	16
TPSA	125.4
RO5 Violation	1