NPASS drugs

Drug Information

Drug ID:	NPD3040
Drug Name:	imidaprilat
Molecular Formula:	C18H23N3O6
Canonical SMILES:	C[C@@H](C(=O)N1C(=O)N(C[C@H]1C(=O)O)C)N[C@H](C(=O)O)CCc1ccccc1
Standard InCHI:	InChI=1S/C18H23N3O6/c1-11(15(22)21-14(17(25)26)10-20(2)18(21)27)19-13(16(23)24)9-8-12-6-4-3-5-7-12/h3-7,11,13-14,19H,8-10H2,1-2H3,(H,23,24)(H,25,26)/t11-,13-,14-/m0/s1
Standard InCHIKey:	VFAVNRVDTAPBNR-UBHSHLNASA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3040

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	575
0.2-0.3	3070
0.3-0.4	14273
0.4-0.5	10820
0.5-0.6	1598
0.6-0.7	363
0.7-0.8	101
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	0.7934	NPC67043
Intermediate Similarity	0.7842	NPC132636
Intermediate Similarity	0.7786	NPC71684
Intermediate Similarity	0.7708	NPC311658
Intermediate Similarity	0.7692	NPC315266
Intermediate Similarity	0.7612	NPC222466
Intermediate Similarity	0.7606	NPC269398
Intermediate Similarity	0.7606	NPC263493
Intermediate Similarity	0.7576	NPC200964
Intermediate Similarity	0.7556	NPC101719
Intermediate Similarity	0.7518	NPC473322
Intermediate Similarity	0.75	NPC324569
Intermediate Similarity	0.7465	NPC178662
Intermediate Similarity	0.7465	NPC476133
Intermediate Similarity	0.7465	NPC98424
Intermediate Similarity	0.7465	NPC92784
Intermediate Similarity	0.7465	NPC470884
Intermediate Similarity	0.7448	NPC209509
Intermediate Similarity	0.7438	NPC322598
Intermediate Similarity	0.7431	NPC468984
Intermediate Similarity	0.7422	NPC329011
Intermediate Similarity	0.7407	NPC6975
Intermediate Similarity	0.7405	NPC285926
Intermediate Similarity	0.7405	NPC14672
Intermediate Similarity	0.7405	NPC315276
Intermediate Similarity	0.7394	NPC471264
Intermediate Similarity	0.7394	NPC471265
Intermediate Similarity	0.7372	NPC477937
Intermediate Similarity	0.7368	NPC324850
Intermediate Similarity	0.7364	NPC474584
Intermediate Similarity	0.7355	NPC122493
Intermediate Similarity	0.7355	NPC293628
Intermediate Similarity	0.7355	NPC10781
Intermediate Similarity	0.7351	NPC469903
Intermediate Similarity	0.7348	NPC470545
Intermediate Similarity	0.7328	NPC197470
Intermediate Similarity	0.731	NPC161069
Intermediate Similarity	0.7308	NPC276949
Intermediate Similarity	0.7308	NPC35850
Intermediate Similarity	0.7293	NPC470546
Intermediate Similarity	0.7286	NPC255447
Intermediate Similarity	0.7273	NPC470544
Intermediate Similarity	0.7266	NPC111428
Intermediate Similarity	0.726	NPC52748
Intermediate Similarity	0.7259	NPC202521
Intermediate Similarity	0.7252	NPC33742
Intermediate Similarity	0.7248	NPC2501
Intermediate Similarity	0.7226	NPC22746
Intermediate Similarity	0.7211	NPC5620
Intermediate Similarity	0.7209	NPC319579
Intermediate Similarity	0.7203	NPC314835
Intermediate Similarity	0.72	NPC164859
Intermediate Similarity	0.7192	NPC139326
Intermediate Similarity	0.7185	NPC476990
Intermediate Similarity	0.7165	NPC327481
Intermediate Similarity	0.7163	NPC130309
Intermediate Similarity	0.7162	NPC314114
Intermediate Similarity	0.7161	NPC469902
Intermediate Similarity	0.7153	NPC474082
Intermediate Similarity	0.7153	NPC175726
Intermediate Similarity	0.7143	NPC239357
Intermediate Similarity	0.7143	NPC314388
Intermediate Similarity	0.7143	NPC476978
Intermediate Similarity	0.7143	NPC315283
Intermediate Similarity	0.7133	NPC248283
Intermediate Similarity	0.7124	NPC473580
Intermediate Similarity	0.7114	NPC225648
Intermediate Similarity	0.7114	NPC145113
Intermediate Similarity	0.7114	NPC138775
Intermediate Similarity	0.7114	NPC329761
Intermediate Similarity	0.7105	NPC122590
Intermediate Similarity	0.7095	NPC322878
Intermediate Similarity	0.7095	NPC316008
Intermediate Similarity	0.7095	NPC313867
Intermediate Similarity	0.7092	NPC200589
Intermediate Similarity	0.7087	NPC473418
Intermediate Similarity	0.7086	NPC475168
Intermediate Similarity	0.7086	NPC7817
Intermediate Similarity	0.708	NPC252878
Intermediate Similarity	0.7075	NPC57976
Intermediate Similarity	0.7075	NPC197682
Intermediate Similarity	0.7075	NPC77905
Intermediate Similarity	0.7067	NPC471821
Intermediate Similarity	0.7067	NPC240848
Intermediate Similarity	0.7067	NPC471820
Intermediate Similarity	0.7055	NPC476259
Intermediate Similarity	0.7051	NPC469901
Intermediate Similarity	0.7051	NPC475544
Intermediate Similarity	0.705	NPC474847
Intermediate Similarity	0.7047	NPC314358
Intermediate Similarity	0.7039	NPC300443
Intermediate Similarity	0.7037	NPC314992
Intermediate Similarity	0.7032	NPC297145
Intermediate Similarity	0.7032	NPC197743
Intermediate Similarity	0.7029	NPC46427
Intermediate Similarity	0.7029	NPC35996
Intermediate Similarity	0.702	NPC129666
Intermediate Similarity	0.7014	NPC474473
Intermediate Similarity	0.7014	NPC141050
Intermediate Similarity	0.7007	NPC168113
Intermediate Similarity	0.7	NPC136453
Remote Similarity	0.6987	NPC62104
Remote Similarity	0.6987	NPC1390
Remote Similarity	0.6972	NPC300315
Remote Similarity	0.696	NPC12730
Remote Similarity	0.6959	NPC176226
Remote Similarity	0.6957	NPC276506
Remote Similarity	0.6953	NPC476198
Remote Similarity	0.695	NPC319766
Remote Similarity	0.695	NPC89923
Remote Similarity	0.695	NPC239990
Remote Similarity	0.695	NPC152850
Remote Similarity	0.695	NPC105114
Remote Similarity	0.695	NPC71933
Remote Similarity	0.6948	NPC470902
Remote Similarity	0.6944	NPC287401
Remote Similarity	0.6943	NPC469243
Remote Similarity	0.6933	NPC262077
Remote Similarity	0.6928	NPC162104
Remote Similarity	0.6918	NPC109580
Remote Similarity	0.6918	NPC63931
Remote Similarity	0.6918	NPC127741
Remote Similarity	0.6918	NPC68865
Remote Similarity	0.6899	NPC68650
Remote Similarity	0.6894	NPC129486
Remote Similarity	0.6894	NPC469904
Remote Similarity	0.6889	NPC2265
Remote Similarity	0.6875	NPC471771
Remote Similarity	0.6875	NPC246079
Remote Similarity	0.6875	NPC304074
Remote Similarity	0.6875	NPC290755
Remote Similarity	0.6853	NPC69496
Remote Similarity	0.6852	NPC274198
Remote Similarity	0.6852	NPC198254
Remote Similarity	0.6848	NPC473001
Remote Similarity	0.6842	NPC105717
Remote Similarity	0.6839	NPC473002
Remote Similarity	0.6835	NPC291027
Remote Similarity	0.6835	NPC84281
Remote Similarity	0.6835	NPC213126
Remote Similarity	0.6835	NPC473003
Remote Similarity	0.6835	NPC169485
Remote Similarity	0.6835	NPC317474
Remote Similarity	0.6824	NPC163392
Remote Similarity	0.6824	NPC239762
Remote Similarity	0.6815	NPC101139
Remote Similarity	0.6813	NPC5719
Remote Similarity	0.6813	NPC217804
Remote Similarity	0.6813	NPC223207
Remote Similarity	0.6813	NPC22883
Remote Similarity	0.6813	NPC210377
Remote Similarity	0.6812	NPC302169
Remote Similarity	0.6806	NPC157311
Remote Similarity	0.679	NPC280022
Remote Similarity	0.679	NPC473000
Remote Similarity	0.6788	NPC469900
Remote Similarity	0.6788	NPC196243
Remote Similarity	0.6788	NPC220698
Remote Similarity	0.6783	NPC469666
Remote Similarity	0.6779	NPC469426
Remote Similarity	0.6779	NPC469427
Remote Similarity	0.6774	NPC473341
Remote Similarity	0.6772	NPC24617
Remote Similarity	0.6772	NPC469898
Remote Similarity	0.677	NPC15068
Remote Similarity	0.6769	NPC474804
Remote Similarity	0.6769	NPC474973
Remote Similarity	0.6769	NPC130898
Remote Similarity	0.6768	NPC285622
Remote Similarity	0.6768	NPC475532
Remote Similarity	0.6759	NPC44805
Remote Similarity	0.6759	NPC257390
Remote Similarity	0.6759	NPC8761
Remote Similarity	0.6735	NPC79465
Remote Similarity	0.6735	NPC474811
Remote Similarity	0.6735	NPC475318
Remote Similarity	0.6735	NPC474787
Remote Similarity	0.6735	NPC273907
Remote Similarity	0.6735	NPC90194
Remote Similarity	0.6735	NPC475598
Remote Similarity	0.6735	NPC260045
Remote Similarity	0.6735	NPC49577
Remote Similarity	0.6735	NPC293377
Remote Similarity	0.6735	NPC474855
Remote Similarity	0.6735	NPC118099
Remote Similarity	0.6735	NPC76785
Remote Similarity	0.6735	NPC151706
Remote Similarity	0.6735	NPC476102
Remote Similarity	0.6735	NPC9687
Remote Similarity	0.673	NPC114806
Remote Similarity	0.6728	NPC63040
Remote Similarity	0.6727	NPC165285
Remote Similarity	0.6719	NPC329375
Remote Similarity	0.6712	NPC233910
Remote Similarity	0.6712	NPC245836
Remote Similarity	0.6711	NPC268841
Remote Similarity	0.6711	NPC46098
Remote Similarity	0.6711	NPC307357
Remote Similarity	0.6708	NPC189116
Remote Similarity	0.6692	NPC143516

Drug Structure

NPD3040 OpenBabel08211702562D 30 31 0 0 1 0 0 0 0 0999 V2000 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0878 -2.3479 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 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 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 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -1.5388 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 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 -0.2788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 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 0.8660 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 0.6994 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5032 -0.9479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7601 -0.2788 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 -0.6389 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 2 0 0 0 0 6 12 2 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 10 14 1 0 0 0 0 10 20 1 0 0 0 0 11 1 1 1 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 13 9 1 6 0 0 0 13 16 1 0 0 0 0 13 19 1 0 0 0 0 14 17 1 1 0 0 0 14 21 1 0 0 0 0 15 21 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 27 2 0 0 0 0 19 28 1 0 0 0 0 24 29 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank
ChEMBL
IUPHAR/BPS	6378
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.16
ALogP	-2.1829
MLogP	2.45
XLogP	2.333
HDA	9
HBD	3
Rotatable Bonds	13
TPSA	127.25
RO5 Violation	0