NPASS drugs

Drug Information

Drug ID:	NPD7182
Drug Name:
Molecular Formula:	C29H28N4O6
Canonical SMILES:	COC(=O)C1=C(C)NC(=C(C1c1cccc(c1)N(=O)=O)C(=O)OC/C=C/c1ccc(cc1)Cn1cncc1)C
Standard InCHI:	InChI=1S/C29H28N4O6/c1-19-25(28(34)38-3)27(23-7-4-8-24(16-23)33(36)37)26(20(2)31-19)29(35)39-15-5-6-21-9-11-22(12-10-21)17-32-14-13-30-18-32/h4-14,16,18,27,31H,15,17H2,1-3H3/b6-5+
Standard InCHIKey:	CSBQPRGTYHAYKS-AATRIKPKSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7182

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	284
0.1-0.2	1535
0.2-0.3	7547
0.3-0.4	15433
0.4-0.5	3807
0.5-0.6	2131
0.6-0.7	151
0.7-0.8	2
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	0.7382	NPC63370
Intermediate Similarity	0.7382	NPC36836
Remote Similarity	0.683	NPC221100
Remote Similarity	0.683	NPC234078
Remote Similarity	0.6742	NPC238457
Remote Similarity	0.6712	NPC54537
Remote Similarity	0.6667	NPC19692
Remote Similarity	0.6667	NPC220151
Remote Similarity	0.6598	NPC190945
Remote Similarity	0.6593	NPC54981
Remote Similarity	0.656	NPC245916
Remote Similarity	0.655	NPC147983
Remote Similarity	0.655	NPC177996
Remote Similarity	0.6538	NPC317054
Remote Similarity	0.6533	NPC469975
Remote Similarity	0.6498	NPC116622
Remote Similarity	0.6489	NPC243850
Remote Similarity	0.6476	NPC123839
Remote Similarity	0.646	NPC71238
Remote Similarity	0.6447	NPC242923
Remote Similarity	0.6391	NPC282247
Remote Similarity	0.6391	NPC54744
Remote Similarity	0.6388	NPC116555
Remote Similarity	0.6388	NPC266249
Remote Similarity	0.6379	NPC238945
Remote Similarity	0.6372	NPC476341
Remote Similarity	0.6351	NPC474916
Remote Similarity	0.6348	NPC118940
Remote Similarity	0.6348	NPC153980
Remote Similarity	0.6348	NPC6865
Remote Similarity	0.6345	NPC323244
Remote Similarity	0.6336	NPC471192
Remote Similarity	0.6327	NPC473376
Remote Similarity	0.6309	NPC267811
Remote Similarity	0.6309	NPC471197
Remote Similarity	0.6304	NPC72956
Remote Similarity	0.6303	NPC469938
Remote Similarity	0.6303	NPC472762
Remote Similarity	0.6296	NPC282103
Remote Similarity	0.6295	NPC254240
Remote Similarity	0.6295	NPC294909
Remote Similarity	0.6295	NPC199851
Remote Similarity	0.6295	NPC128265
Remote Similarity	0.6295	NPC312870
Remote Similarity	0.6284	NPC102338
Remote Similarity	0.6284	NPC63199
Remote Similarity	0.6284	NPC111602
Remote Similarity	0.6284	NPC196251
Remote Similarity	0.6282	NPC471198
Remote Similarity	0.6282	NPC281049
Remote Similarity	0.6278	NPC67288
Remote Similarity	0.6276	NPC187145
Remote Similarity	0.6255	NPC308906
Remote Similarity	0.625	NPC46895
Remote Similarity	0.6245	NPC285192
Remote Similarity	0.624	NPC328924
Remote Similarity	0.624	NPC89987
Remote Similarity	0.6239	NPC15384
Remote Similarity	0.6239	NPC244425
Remote Similarity	0.6239	NPC476874
Remote Similarity	0.6238	NPC32534
Remote Similarity	0.6235	NPC295452
Remote Similarity	0.6235	NPC171393
Remote Similarity	0.6227	NPC138370
Remote Similarity	0.6224	NPC69843
Remote Similarity	0.6221	NPC280290
Remote Similarity	0.622	NPC471614
Remote Similarity	0.6217	NPC478158
Remote Similarity	0.6215	NPC213468
Remote Similarity	0.6207	NPC471193
Remote Similarity	0.6207	NPC471194
Remote Similarity	0.6193	NPC62749
Remote Similarity	0.6188	NPC472293
Remote Similarity	0.6178	NPC81535
Remote Similarity	0.6178	NPC472297
Remote Similarity	0.6178	NPC472296
Remote Similarity	0.6171	NPC198673
Remote Similarity	0.6157	NPC71037
Remote Similarity	0.6154	NPC477979
Remote Similarity	0.6154	NPC225018
Remote Similarity	0.6154	NPC478157
Remote Similarity	0.6151	NPC64216
Remote Similarity	0.6133	NPC168911
Remote Similarity	0.6126	NPC472292
Remote Similarity	0.6125	NPC125597
Remote Similarity	0.6124	NPC478184
Remote Similarity	0.6124	NPC478182
Remote Similarity	0.6119	NPC94752
Remote Similarity	0.6111	NPC61011
Remote Similarity	0.6111	NPC73994
Remote Similarity	0.6111	NPC16659
Remote Similarity	0.6109	NPC74619
Remote Similarity	0.6101	NPC228835
Remote Similarity	0.6096	NPC143977
Remote Similarity	0.6093	NPC28848
Remote Similarity	0.6093	NPC84827
Remote Similarity	0.6093	NPC145885
Remote Similarity	0.6093	NPC14325
Remote Similarity	0.6093	NPC186669
Remote Similarity	0.6093	NPC14113
Remote Similarity	0.6091	NPC133782
Remote Similarity	0.6091	NPC527
Remote Similarity	0.6091	NPC144474
Remote Similarity	0.6081	NPC473763
Remote Similarity	0.6081	NPC117244
Remote Similarity	0.6079	NPC121327
Remote Similarity	0.6078	NPC314882
Remote Similarity	0.6074	NPC476491
Remote Similarity	0.6071	NPC202812
Remote Similarity	0.6068	NPC75634
Remote Similarity	0.6067	NPC2395
Remote Similarity	0.6067	NPC473317
Remote Similarity	0.6065	NPC265710
Remote Similarity	0.6063	NPC321708
Remote Similarity	0.6062	NPC239954
Remote Similarity	0.6061	NPC474905
Remote Similarity	0.6059	NPC36405
Remote Similarity	0.6058	NPC235885
Remote Similarity	0.6055	NPC102755
Remote Similarity	0.6054	NPC472113
Remote Similarity	0.6054	NPC55493
Remote Similarity	0.6053	NPC300183
Remote Similarity	0.6049	NPC156003
Remote Similarity	0.6045	NPC66210
Remote Similarity	0.6045	NPC235684
Remote Similarity	0.6044	NPC102592
Remote Similarity	0.6044	NPC79356
Remote Similarity	0.6039	NPC51054
Remote Similarity	0.6039	NPC471536
Remote Similarity	0.6037	NPC24864
Remote Similarity	0.6035	NPC74413
Remote Similarity	0.6033	NPC319232
Remote Similarity	0.6033	NPC24370
Remote Similarity	0.6029	NPC282531
Remote Similarity	0.6027	NPC472119
Remote Similarity	0.6027	NPC103230
Remote Similarity	0.6027	NPC284678
Remote Similarity	0.6026	NPC57398
Remote Similarity	0.6026	NPC320968
Remote Similarity	0.6019	NPC234987
Remote Similarity	0.6019	NPC83774
Remote Similarity	0.601	NPC123241
Remote Similarity	0.6009	NPC470279
Remote Similarity	0.6009	NPC472097
Remote Similarity	0.6009	NPC191415
Remote Similarity	0.6008	NPC475258
Remote Similarity	0.6008	NPC28945
Remote Similarity	0.6	NPC477118
Remote Similarity	0.6	NPC101676
Remote Similarity	0.6	NPC329338
Remote Similarity	0.6	NPC469726
Remote Similarity	0.6	NPC135950
Remote Similarity	0.6	NPC470203
Remote Similarity	0.5992	NPC274982
Remote Similarity	0.5992	NPC182222
Remote Similarity	0.5991	NPC215795
Remote Similarity	0.5991	NPC176199
Remote Similarity	0.5991	NPC175474
Remote Similarity	0.5991	NPC54420
Remote Similarity	0.5985	NPC478006
Remote Similarity	0.5983	NPC471944
Remote Similarity	0.5981	NPC300238
Remote Similarity	0.5981	NPC293487
Remote Similarity	0.5976	NPC267078
Remote Similarity	0.5976	NPC935
Remote Similarity	0.5973	NPC300139
Remote Similarity	0.5973	NPC477120
Remote Similarity	0.5973	NPC233431
Remote Similarity	0.5972	NPC267885
Remote Similarity	0.5968	NPC477418
Remote Similarity	0.5968	NPC477420
Remote Similarity	0.5965	NPC103361
Remote Similarity	0.5964	NPC472112
Remote Similarity	0.5963	NPC88110
Remote Similarity	0.5962	NPC78020
Remote Similarity	0.5958	NPC472099
Remote Similarity	0.5957	NPC193761
Remote Similarity	0.5957	NPC260900
Remote Similarity	0.5955	NPC21429
Remote Similarity	0.5955	NPC467063
Remote Similarity	0.5955	NPC258480
Remote Similarity	0.5953	NPC477976
Remote Similarity	0.5952	NPC122141
Remote Similarity	0.5952	NPC470204
Remote Similarity	0.5952	NPC474058
Remote Similarity	0.5951	NPC473329
Remote Similarity	0.5951	NPC474357
Remote Similarity	0.5951	NPC220852
Remote Similarity	0.5951	NPC141053
Remote Similarity	0.5949	NPC4421
Remote Similarity	0.5948	NPC475288
Remote Similarity	0.5946	NPC472323
Remote Similarity	0.5946	NPC63109
Remote Similarity	0.5945	NPC473380
Remote Similarity	0.5945	NPC240088
Remote Similarity	0.5944	NPC285343
Remote Similarity	0.5944	NPC184225
Remote Similarity	0.5943	NPC477975
Remote Similarity	0.5941	NPC473115
Remote Similarity	0.5941	NPC75600

Drug Structure

NPD7182 OpenBabel08211711362D 40 43 0 0 1 0 0 0 0 0999 V2000 -1.7321 2.0000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 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 0.8660 -1.5000 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 5.1962 3.0000 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 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 1.7976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7648 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 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 7.7942 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 3.4067 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 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 6.9282 3.0000 0.0000 C 0 0 0 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 -0.8660 -2.5000 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 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 3 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2429 2.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 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 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 38 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 15 1 0 0 0 0 6 21 1 0 0 0 0 7 23 1 0 0 0 0 8 24 2 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 15 39 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 22 1 0 0 0 0 17 32 1 0 0 0 0 18 30 2 0 0 0 0 18 32 1 0 0 0 0 19 25 2 0 0 0 0 19 31 1 0 0 0 0 20 26 2 0 0 0 0 20 31 1 0 0 0 0 23 27 1 0 0 0 0 24 33 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 26 27 1 0 0 0 0 26 29 1 0 0 0 0 28 34 2 0 0 0 0 28 38 1 0 0 0 0 29 35 2 0 0 0 0 29 39 1 0 0 0 0 31 40 1 0 0 0 0 33 36 2 0 0 0 0 33 37 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000634
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6439160
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.20
ALogP	1.2598
MLogP	3.55
XLogP	7.193
HDA	7
HBD	1
Rotatable Bonds	15
TPSA	125.59
RO5 Violation	2