NPASS drugs

Drug Information

Drug ID:	NPD3072
Drug Name:	Enalaprilat Hydrate
Molecular Formula:	C18H24N2O5.H2O
Canonical SMILES:	OC(=O)[C@@H](N[C@H](C(=O)N1CCC[C@H]1C(=O)O)C)CCc1ccccc1.O
Standard InCHI:	InChI=1S/C18H24N2O5.H2O/c1-12(16(21)20-11-5-8-15(20)18(24)25)19-14(17(22)23)10-9-13-6-3-2-4-7-13;/h2-4,6-7,12,14-15,19H,5,8-11H2,1H3,(H,22,23)(H,24,25);1H2/t12-,14-,15-;/m0./s1
Standard InCHIKey:	MFNXXPRUKGSARH-XJPBFQKESA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3072

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	86
0.1-0.2	545
0.2-0.3	2494
0.3-0.4	12370
0.4-0.5	12665
0.5-0.6	2124
0.6-0.7	437
0.7-0.8	164
0.8-0.85	5
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	0.8276	NPC67043
Intermediate Similarity	0.8235	NPC315266
Intermediate Similarity	0.816	NPC200964
Intermediate Similarity	0.8095	NPC71684
Intermediate Similarity	0.8	NPC132636
Intermediate Similarity	0.7984	NPC315276
Intermediate Similarity	0.7984	NPC14672
Intermediate Similarity	0.7984	NPC285926
Intermediate Similarity	0.7969	NPC6975
Intermediate Similarity	0.7939	NPC473322
Intermediate Similarity	0.7907	NPC222466
Intermediate Similarity	0.7899	NPC52748
Intermediate Similarity	0.7872	NPC2501
Intermediate Similarity	0.7857	NPC311658
Intermediate Similarity	0.7847	NPC469903
Intermediate Similarity	0.7846	NPC101719
Intermediate Similarity	0.7826	NPC324569
Intermediate Similarity	0.782	NPC130309
Intermediate Similarity	0.782	NPC255447
Intermediate Similarity	0.7812	NPC202521
Intermediate Similarity	0.7803	NPC111428
Intermediate Similarity	0.7759	NPC322598
Intermediate Similarity	0.7755	NPC469902
Intermediate Similarity	0.7754	NPC269398
Intermediate Similarity	0.7754	NPC263493
Intermediate Similarity	0.7737	NPC470884
Intermediate Similarity	0.7737	NPC178662
Intermediate Similarity	0.7737	NPC476133
Intermediate Similarity	0.7737	NPC98424
Intermediate Similarity	0.7737	NPC92784
Intermediate Similarity	0.7734	NPC476990
Intermediate Similarity	0.7714	NPC209509
Intermediate Similarity	0.7714	NPC5620
Intermediate Similarity	0.7708	NPC122590
Intermediate Similarity	0.7698	NPC161069
Intermediate Similarity	0.768	NPC33742
Intermediate Similarity	0.7676	NPC471820
Intermediate Similarity	0.7676	NPC471821
Intermediate Similarity	0.7672	NPC10781
Intermediate Similarity	0.7672	NPC293628
Intermediate Similarity	0.7672	NPC122493
Intermediate Similarity	0.7664	NPC471265
Intermediate Similarity	0.7664	NPC471264
Intermediate Similarity	0.7661	NPC474584
Intermediate Similarity	0.7647	NPC248283
Intermediate Similarity	0.7643	NPC476978
Intermediate Similarity	0.7643	NPC314388
Intermediate Similarity	0.7643	NPC315283
Intermediate Similarity	0.7638	NPC470545
Intermediate Similarity	0.7615	NPC252878
Intermediate Similarity	0.7612	NPC200589
Intermediate Similarity	0.76	NPC35850
Intermediate Similarity	0.76	NPC276949
Intermediate Similarity	0.7589	NPC313867
Intermediate Similarity	0.7589	NPC316008
Intermediate Similarity	0.7578	NPC470546
Intermediate Similarity	0.7571	NPC77905
Intermediate Similarity	0.7571	NPC468984
Intermediate Similarity	0.7569	NPC475168
Intermediate Similarity	0.7569	NPC7817
Intermediate Similarity	0.7559	NPC470544
Intermediate Similarity	0.7557	NPC175726
Intermediate Similarity	0.7557	NPC474082
Intermediate Similarity	0.7557	NPC46427
Intermediate Similarity	0.7535	NPC262077
Intermediate Similarity	0.7535	NPC314358
Intermediate Similarity	0.7519	NPC477937
Intermediate Similarity	0.7518	NPC141050
Intermediate Similarity	0.7517	NPC469901
Intermediate Similarity	0.75	NPC319579
Intermediate Similarity	0.75	NPC164859
Intermediate Similarity	0.75	NPC129666
Intermediate Similarity	0.75	NPC197743
Intermediate Similarity	0.75	NPC22746
Intermediate Similarity	0.75	NPC297145
Intermediate Similarity	0.75	NPC324850
Intermediate Similarity	0.7483	NPC329761
Intermediate Similarity	0.7483	NPC138775
Intermediate Similarity	0.7483	NPC145113
Intermediate Similarity	0.7483	NPC225648
Intermediate Similarity	0.7481	NPC300315
Intermediate Similarity	0.7464	NPC314835
Intermediate Similarity	0.7459	NPC327481
Intermediate Similarity	0.7451	NPC469904
Intermediate Similarity	0.744	NPC329011
Intermediate Similarity	0.7431	NPC240848
Intermediate Similarity	0.7429	NPC163392
Intermediate Similarity	0.7429	NPC239762
Intermediate Similarity	0.7422	NPC239357
Intermediate Similarity	0.7415	NPC473002
Intermediate Similarity	0.7415	NPC470902
Intermediate Similarity	0.74	NPC473003
Intermediate Similarity	0.7377	NPC473418
Intermediate Similarity	0.7347	NPC473341
Intermediate Similarity	0.7344	NPC197470
Intermediate Similarity	0.7343	NPC322878
Intermediate Similarity	0.7319	NPC287401
Intermediate Similarity	0.7279	NPC162104
Intermediate Similarity	0.7259	NPC136453
Intermediate Similarity	0.7255	NPC63931
Intermediate Similarity	0.725	NPC12730
Intermediate Similarity	0.7248	NPC473580
Intermediate Similarity	0.7236	NPC476198
Intermediate Similarity	0.7234	NPC89489
Intermediate Similarity	0.7226	NPC473000
Intermediate Similarity	0.7219	NPC469898
Intermediate Similarity	0.7219	NPC62104
Intermediate Similarity	0.7219	NPC1390
Intermediate Similarity	0.7215	NPC469900
Intermediate Similarity	0.7206	NPC239990
Intermediate Similarity	0.7206	NPC71933
Intermediate Similarity	0.7206	NPC89923
Intermediate Similarity	0.7206	NPC105114
Intermediate Similarity	0.7206	NPC152850
Intermediate Similarity	0.7203	NPC139326
Intermediate Similarity	0.7185	NPC474847
Intermediate Similarity	0.7179	NPC276506
Intermediate Similarity	0.7176	NPC314992
Intermediate Similarity	0.7171	NPC475544
Intermediate Similarity	0.7171	NPC471527
Intermediate Similarity	0.717	NPC473001
Intermediate Similarity	0.7164	NPC35996
Intermediate Similarity	0.7163	NPC68865
Intermediate Similarity	0.7163	NPC127741
Intermediate Similarity	0.7143	NPC474473
Intermediate Similarity	0.7123	NPC16188
Intermediate Similarity	0.7122	NPC246079
Intermediate Similarity	0.7113	NPC313694
Intermediate Similarity	0.7113	NPC242159
Intermediate Similarity	0.7103	NPC471680
Intermediate Similarity	0.7092	NPC474855
Intermediate Similarity	0.7092	NPC476102
Intermediate Similarity	0.7092	NPC475598
Intermediate Similarity	0.7092	NPC474787
Intermediate Similarity	0.7092	NPC273907
Intermediate Similarity	0.7092	NPC475318
Intermediate Similarity	0.7092	NPC474811
Intermediate Similarity	0.7092	NPC151706
Intermediate Similarity	0.7092	NPC293377
Intermediate Similarity	0.7092	NPC9687
Intermediate Similarity	0.7092	NPC260045
Intermediate Similarity	0.7092	NPC79465
Intermediate Similarity	0.7092	NPC118099
Intermediate Similarity	0.7092	NPC76785
Intermediate Similarity	0.7092	NPC49577
Intermediate Similarity	0.7092	NPC90194
Intermediate Similarity	0.7083	NPC197682
Intermediate Similarity	0.7083	NPC57976
Intermediate Similarity	0.708	NPC319766
Intermediate Similarity	0.707	NPC274198
Intermediate Similarity	0.707	NPC198254
Intermediate Similarity	0.7063	NPC476259
Intermediate Similarity	0.7059	NPC469243
Intermediate Similarity	0.7055	NPC314114
Intermediate Similarity	0.705	NPC157311
Intermediate Similarity	0.7047	NPC300443
Intermediate Similarity	0.7045	NPC220698
Intermediate Similarity	0.7032	NPC5719
Intermediate Similarity	0.7032	NPC217804
Intermediate Similarity	0.7032	NPC22883
Intermediate Similarity	0.7032	NPC210377
Intermediate Similarity	0.7029	NPC469666
Intermediate Similarity	0.7023	NPC2265
Intermediate Similarity	0.7014	NPC168113
Intermediate Similarity	0.7006	NPC129486
Intermediate Similarity	0.7	NPC196243
Intermediate Similarity	0.7	NPC257390
Intermediate Similarity	0.7	NPC8761
Intermediate Similarity	0.7	NPC44805
Remote Similarity	0.6987	NPC304074
Remote Similarity	0.6987	NPC15068
Remote Similarity	0.6987	NPC290755
Remote Similarity	0.6987	NPC471771
Remote Similarity	0.6978	NPC69496
Remote Similarity	0.6966	NPC176226
Remote Similarity	0.6963	NPC84281
Remote Similarity	0.6963	NPC169485
Remote Similarity	0.6963	NPC317474
Remote Similarity	0.6963	NPC291027
Remote Similarity	0.6963	NPC213126
Remote Similarity	0.6947	NPC101139
Remote Similarity	0.6944	NPC268841
Remote Similarity	0.6944	NPC307357
Remote Similarity	0.6944	NPC46098
Remote Similarity	0.6943	NPC63040
Remote Similarity	0.694	NPC27833
Remote Similarity	0.694	NPC302169
Remote Similarity	0.6933	NPC233702
Remote Similarity	0.6923	NPC223207
Remote Similarity	0.6923	NPC109580
Remote Similarity	0.6906	NPC311753
Remote Similarity	0.6899	NPC280022
Remote Similarity	0.6897	NPC469426
Remote Similarity	0.6897	NPC469427
Remote Similarity	0.6892	NPC135121
Remote Similarity	0.6887	NPC262166
Remote Similarity	0.6887	NPC56685
Remote Similarity	0.6887	NPC261934
Remote Similarity	0.6887	NPC202198
Remote Similarity	0.6887	NPC5194

Drug Structure

NPD3072 OpenBabel08211702562D 31 31 0 0 1 0 0 0 0 0999 V2000 5.6863 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0165 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0165 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4543 -6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2844 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1504 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4543 -6.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4184 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7633 -5.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -3.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2844 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -2.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1453 -5.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9543 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6863 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -5.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5524 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8203 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -4.3006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 -5.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.8825 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -5.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7485 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0165 -0.5000 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 11 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 11 20 1 0 0 0 0 12 1 1 1 0 0 0 12 16 1 0 0 0 0 12 19 1 0 0 0 0 14 10 1 6 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 1 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 23 28 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 31 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	348.17
ALogP	-2.7448
MLogP	2.67
XLogP	3.397
HDA	7
HBD	3
Rotatable Bonds	12
TPSA	106.94
RO5 Violation	0