NPASS drugs

Drug Information

Drug ID:	NPD4676
Drug Name:	ramiprilat
Molecular Formula:	C21H28N2O5
Canonical SMILES:	OC(=O)[C@@H](N[C@H](C(=O)N1[C@H]2CCC[C@H]2C[C@H]1C(=O)O)C)CCc1ccccc1
Standard InCHI:	InChI=1S/C21H28N2O5/c1-13(22-16(20(25)26)11-10-14-6-3-2-4-7-14)19(24)23-17-9-5-8-15(17)12-18(23)21(27)28/h2-4,6-7,13,15-18,22H,5,8-12H2,1H3,(H,25,26)(H,27,28)/t13-,15-,16-,17-,18-/m0/s1
Standard InCHIKey:	KEDYTOTWMPBSLG-HILJTLORSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD4676

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	90
0.1-0.2	614
0.2-0.3	2493
0.3-0.4	14201
0.4-0.5	11145
0.5-0.6	1819
0.6-0.7	411
0.7-0.8	116
0.8-0.85	1
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	0.8143	NPC315266
Intermediate Similarity	0.7923	NPC200964
Intermediate Similarity	0.7869	NPC67043
Intermediate Similarity	0.7863	NPC71684
Intermediate Similarity	0.7786	NPC132636
Intermediate Similarity	0.777	NPC469903
Intermediate Similarity	0.7744	NPC6975
Intermediate Similarity	0.7737	NPC130309
Intermediate Similarity	0.7721	NPC473322
Intermediate Similarity	0.7692	NPC52748
Intermediate Similarity	0.7687	NPC222466
Intermediate Similarity	0.7682	NPC469902
Intermediate Similarity	0.7671	NPC2501
Intermediate Similarity	0.7655	NPC311658
Intermediate Similarity	0.763	NPC101719
Intermediate Similarity	0.7615	NPC285926
Intermediate Similarity	0.7615	NPC14672
Intermediate Similarity	0.7615	NPC315276
Intermediate Similarity	0.7609	NPC255447
Intermediate Similarity	0.7594	NPC202521
Intermediate Similarity	0.7569	NPC476978
Intermediate Similarity	0.7552	NPC263493
Intermediate Similarity	0.7552	NPC269398
Intermediate Similarity	0.7536	NPC200589
Intermediate Similarity	0.7535	NPC98424
Intermediate Similarity	0.7535	NPC178662
Intermediate Similarity	0.7535	NPC470884
Intermediate Similarity	0.7535	NPC476133
Intermediate Similarity	0.7535	NPC92784
Intermediate Similarity	0.7519	NPC476990
Intermediate Similarity	0.7517	NPC5620
Intermediate Similarity	0.7517	NPC122590
Intermediate Similarity	0.7517	NPC313867
Intermediate Similarity	0.7517	NPC209509
Intermediate Similarity	0.7517	NPC316008
Intermediate Similarity	0.75	NPC77905
Intermediate Similarity	0.75	NPC161069
Intermediate Similarity	0.7483	NPC471820
Intermediate Similarity	0.7483	NPC471821
Intermediate Similarity	0.7466	NPC262077
Intermediate Similarity	0.7466	NPC314358
Intermediate Similarity	0.7465	NPC471264
Intermediate Similarity	0.7465	NPC471265
Intermediate Similarity	0.7464	NPC111428
Intermediate Similarity	0.7451	NPC469901
Intermediate Similarity	0.7448	NPC315283
Intermediate Similarity	0.7448	NPC314388
Intermediate Similarity	0.7447	NPC141050
Intermediate Similarity	0.7442	NPC474584
Intermediate Similarity	0.7438	NPC324569
Intermediate Similarity	0.7424	NPC470545
Intermediate Similarity	0.7407	NPC252878
Intermediate Similarity	0.7389	NPC469904
Intermediate Similarity	0.7383	NPC7817
Intermediate Similarity	0.7383	NPC475168
Intermediate Similarity	0.7377	NPC322598
Intermediate Similarity	0.7368	NPC470546
Intermediate Similarity	0.7365	NPC240848
Intermediate Similarity	0.7353	NPC46427
Intermediate Similarity	0.7351	NPC473002
Intermediate Similarity	0.7348	NPC470544
Intermediate Similarity	0.7338	NPC473003
Intermediate Similarity	0.7328	NPC33742
Intermediate Similarity	0.7324	NPC248283
Intermediate Similarity	0.732	NPC297145
Intermediate Similarity	0.732	NPC324850
Intermediate Similarity	0.732	NPC197743
Intermediate Similarity	0.7319	NPC477937
Intermediate Similarity	0.7315	NPC129666
Intermediate Similarity	0.7299	NPC22746
Intermediate Similarity	0.7297	NPC138775
Intermediate Similarity	0.7297	NPC225648
Intermediate Similarity	0.7297	NPC329761
Intermediate Similarity	0.7297	NPC145113
Intermediate Similarity	0.7295	NPC122493
Intermediate Similarity	0.7295	NPC293628
Intermediate Similarity	0.7295	NPC10781
Intermediate Similarity	0.7286	NPC300315
Intermediate Similarity	0.7273	NPC314835
Intermediate Similarity	0.7267	NPC469900
Intermediate Similarity	0.726	NPC468984
Intermediate Similarity	0.7254	NPC287401
Intermediate Similarity	0.7252	NPC35850
Intermediate Similarity	0.7252	NPC276949
Intermediate Similarity	0.7244	NPC327481
Intermediate Similarity	0.7241	NPC163392
Intermediate Similarity	0.7241	NPC239762
Intermediate Similarity	0.7237	NPC470902
Intermediate Similarity	0.7226	NPC175726
Intermediate Similarity	0.7226	NPC474082
Intermediate Similarity	0.7218	NPC239357
Intermediate Similarity	0.7172	NPC89489
Intermediate Similarity	0.7171	NPC473341
Intermediate Similarity	0.717	NPC473000
Intermediate Similarity	0.7162	NPC322878
Intermediate Similarity	0.7161	NPC469898
Intermediate Similarity	0.7154	NPC319579
Intermediate Similarity	0.7143	NPC57976
Intermediate Similarity	0.7143	NPC164859
Intermediate Similarity	0.7117	NPC473001
Intermediate Similarity	0.7105	NPC162104
Intermediate Similarity	0.7099	NPC329011
Intermediate Similarity	0.7089	NPC63931
Intermediate Similarity	0.7078	NPC473580
Intermediate Similarity	0.7051	NPC1390
Intermediate Similarity	0.7051	NPC62104
Intermediate Similarity	0.7031	NPC473418
Intermediate Similarity	0.7027	NPC139326
Intermediate Similarity	0.7021	NPC152850
Intermediate Similarity	0.7021	NPC71933
Intermediate Similarity	0.7021	NPC239990
Intermediate Similarity	0.7021	NPC105114
Intermediate Similarity	0.7021	NPC89923
Intermediate Similarity	0.7019	NPC276506
Intermediate Similarity	0.7015	NPC197470
Intermediate Similarity	0.7006	NPC475544
Intermediate Similarity	0.7006	NPC471527
Remote Similarity	0.6986	NPC127741
Remote Similarity	0.6986	NPC68865
Remote Similarity	0.6985	NPC314992
Remote Similarity	0.6978	NPC35996
Remote Similarity	0.6954	NPC16188
Remote Similarity	0.695	NPC136453
Remote Similarity	0.6944	NPC246079
Remote Similarity	0.6933	NPC471680
Remote Similarity	0.6918	NPC260045
Remote Similarity	0.6918	NPC118099
Remote Similarity	0.6918	NPC76785
Remote Similarity	0.6918	NPC79465
Remote Similarity	0.6918	NPC476102
Remote Similarity	0.6918	NPC475318
Remote Similarity	0.6918	NPC474787
Remote Similarity	0.6918	NPC474811
Remote Similarity	0.6918	NPC293377
Remote Similarity	0.6918	NPC9687
Remote Similarity	0.6918	NPC151706
Remote Similarity	0.6918	NPC273907
Remote Similarity	0.6918	NPC475598
Remote Similarity	0.6918	NPC49577
Remote Similarity	0.6918	NPC474855
Remote Similarity	0.6918	NPC90194
Remote Similarity	0.6914	NPC274198
Remote Similarity	0.6914	NPC198254
Remote Similarity	0.6913	NPC197682
Remote Similarity	0.6905	NPC12730
Remote Similarity	0.6901	NPC319766
Remote Similarity	0.6899	NPC469243
Remote Similarity	0.6899	NPC476198
Remote Similarity	0.6892	NPC476259
Remote Similarity	0.689	NPC477462
Remote Similarity	0.6887	NPC314114
Remote Similarity	0.6883	NPC300443
Remote Similarity	0.6879	NPC474847
Remote Similarity	0.6875	NPC157311
Remote Similarity	0.6875	NPC22883
Remote Similarity	0.6875	NPC210377
Remote Similarity	0.6875	NPC5719
Remote Similarity	0.6875	NPC217804
Remote Similarity	0.6852	NPC129486
Remote Similarity	0.6849	NPC474473
Remote Similarity	0.6848	NPC196243
Remote Similarity	0.6846	NPC168113
Remote Similarity	0.6839	NPC56685
Remote Similarity	0.6839	NPC202198
Remote Similarity	0.6839	NPC5194
Remote Similarity	0.6839	NPC261934
Remote Similarity	0.6839	NPC262166
Remote Similarity	0.6838	NPC2265
Remote Similarity	0.6832	NPC290755
Remote Similarity	0.6832	NPC471771
Remote Similarity	0.6832	NPC304074
Remote Similarity	0.6832	NPC15068
Remote Similarity	0.6828	NPC8761
Remote Similarity	0.6828	NPC44805
Remote Similarity	0.6824	NPC242159
Remote Similarity	0.6824	NPC313694
Remote Similarity	0.6806	NPC69496
Remote Similarity	0.68	NPC176226
Remote Similarity	0.679	NPC63040
Remote Similarity	0.6786	NPC169485
Remote Similarity	0.6786	NPC291027
Remote Similarity	0.6786	NPC84281
Remote Similarity	0.6786	NPC213126
Remote Similarity	0.6786	NPC317474
Remote Similarity	0.6779	NPC307357
Remote Similarity	0.6779	NPC268841
Remote Similarity	0.6779	NPC46098
Remote Similarity	0.6774	NPC233702
Remote Similarity	0.677	NPC223207
Remote Similarity	0.6768	NPC89831
Remote Similarity	0.6753	NPC283783
Remote Similarity	0.6752	NPC476268
Remote Similarity	0.675	NPC68650
Remote Similarity	0.675	NPC241794
Remote Similarity	0.6748	NPC280022
Remote Similarity	0.6739	NPC220698
Remote Similarity	0.6736	NPC469666
Remote Similarity	0.6733	NPC469427
Remote Similarity	0.6733	NPC469426
Remote Similarity	0.6732	NPC135121

Drug Structure

NPD4676 OpenBabel08211705262D 31 33 0 0 1 0 0 0 0 0999 V2000 0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 4.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2848 3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 4.6692 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 0.7251 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 3.8032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4114 -0.0839 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8725 0.4161 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7152 2.0711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2152 1.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -1.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2152 2.9372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8236 -0.8930 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8725 -0.5839 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8725 -2.2020 0.0000 C 0 0 1 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5635 -3.1530 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2848 -1.3930 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5854 -3.3610 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 -3.8962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9236 -4.8472 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 14 2 0 0 0 0 7 14 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 13 1 1 6 0 0 0 13 19 1 0 0 0 0 13 22 1 0 0 0 0 15 8 1 6 0 0 0 15 17 1 0 0 0 0 16 11 1 1 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 17 9 1 6 0 0 0 17 23 1 0 0 0 0 18 21 1 6 0 0 0 18 23 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 26 30 1 0 0 0 0 28 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6344
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	388.20
ALogP	-2.6017
MLogP	3
XLogP	4.172
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	106.94
RO5 Violation	0