NPASS drugs

Drug Information

Drug ID:	NPD6715
Drug Name:	CI-996
Molecular Formula:	C27H22F3N7O3
Canonical SMILES:	CCCc1nc(c(n1Cc1ccc(cc1)c1ccccc1c1n[nH]nn1)C(=O)O)n1cccc1C(=O)C(F)(F)F
Standard InCHI:	InChI=1S/C27H22F3N7O3/c1-2-6-21-31-25(36-14-5-9-20(36)23(38)27(28,29)30)22(26(39)40)37(21)15-16-10-12-17(13-11-16)18-7-3-4-8-19(18)24-32-34-35-33-24/h3-5,7-14H,2,6,15H2,1H3,(H,39,40)(H,32,33,34,35)
Standard InCHIKey:	MGSBGAVGFLLRDU-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6715

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	498
0.1-0.2	4013
0.2-0.3	14334
0.3-0.4	8464
0.4-0.5	1716
0.5-0.6	1668
0.6-0.7	189
0.7-0.8	8
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	0.7565	NPC267811
Intermediate Similarity	0.7293	NPC116555
Intermediate Similarity	0.716	NPC267078
Intermediate Similarity	0.716	NPC935
Intermediate Similarity	0.7137	NPC63109
Intermediate Similarity	0.7131	NPC474357
Intermediate Similarity	0.7119	NPC470323
Intermediate Similarity	0.7109	NPC74619
Remote Similarity	0.6942	NPC229893
Remote Similarity	0.69	NPC474916
Remote Similarity	0.687	NPC116622
Remote Similarity	0.6824	NPC317701
Remote Similarity	0.6804	NPC317054
Remote Similarity	0.6792	NPC62995
Remote Similarity	0.6791	NPC77101
Remote Similarity	0.6781	NPC57398
Remote Similarity	0.6734	NPC69843
Remote Similarity	0.6725	NPC326422
Remote Similarity	0.6695	NPC82370
Remote Similarity	0.6653	NPC147983
Remote Similarity	0.6653	NPC177996
Remote Similarity	0.6653	NPC472259
Remote Similarity	0.6639	NPC282247
Remote Similarity	0.6625	NPC54981
Remote Similarity	0.6602	NPC295452
Remote Similarity	0.6602	NPC171393
Remote Similarity	0.658	NPC304203
Remote Similarity	0.6564	NPC476341
Remote Similarity	0.6504	NPC191415
Remote Similarity	0.65	NPC71238
Remote Similarity	0.6494	NPC476460
Remote Similarity	0.6462	NPC477420
Remote Similarity	0.6462	NPC477418
Remote Similarity	0.6461	NPC473218
Remote Similarity	0.6461	NPC470702
Remote Similarity	0.6461	NPC471603
Remote Similarity	0.6449	NPC36405
Remote Similarity	0.6447	NPC285923
Remote Similarity	0.6444	NPC284775
Remote Similarity	0.6434	NPC470703
Remote Similarity	0.6432	NPC266249
Remote Similarity	0.6429	NPC469938
Remote Similarity	0.6393	NPC471194
Remote Similarity	0.6393	NPC6865
Remote Similarity	0.6393	NPC471193
Remote Similarity	0.6393	NPC153980
Remote Similarity	0.6388	NPC40530
Remote Similarity	0.6388	NPC16659
Remote Similarity	0.6388	NPC314281
Remote Similarity	0.6379	NPC123839
Remote Similarity	0.6371	NPC81535
Remote Similarity	0.6356	NPC238945
Remote Similarity	0.6356	NPC27041
Remote Similarity	0.6352	NPC72956
Remote Similarity	0.6344	NPC265710
Remote Similarity	0.6323	NPC70949
Remote Similarity	0.6318	NPC15801
Remote Similarity	0.6316	NPC73994
Remote Similarity	0.6316	NPC470731
Remote Similarity	0.6316	NPC470732
Remote Similarity	0.6316	NPC471192
Remote Similarity	0.6314	NPC102592
Remote Similarity	0.6314	NPC79356
Remote Similarity	0.6314	NPC128244
Remote Similarity	0.6309	NPC324091
Remote Similarity	0.6307	NPC473376
Remote Similarity	0.6299	NPC156003
Remote Similarity	0.629	NPC472285
Remote Similarity	0.6289	NPC207686
Remote Similarity	0.6282	NPC210123
Remote Similarity	0.628	NPC272174
Remote Similarity	0.627	NPC476817
Remote Similarity	0.6266	NPC321708
Remote Similarity	0.6261	NPC270834
Remote Similarity	0.6261	NPC102755
Remote Similarity	0.626	NPC107160
Remote Similarity	0.6255	NPC474896
Remote Similarity	0.625	NPC54537
Remote Similarity	0.625	NPC315062
Remote Similarity	0.625	NPC469308
Remote Similarity	0.625	NPC471944
Remote Similarity	0.623	NPC312942
Remote Similarity	0.623	NPC31097
Remote Similarity	0.623	NPC327095
Remote Similarity	0.6228	NPC240088
Remote Similarity	0.6228	NPC83774
Remote Similarity	0.6228	NPC473380
Remote Similarity	0.6226	NPC328924
Remote Similarity	0.6222	NPC150447
Remote Similarity	0.6219	NPC477633
Remote Similarity	0.6211	NPC469529
Remote Similarity	0.6206	NPC130570
Remote Similarity	0.6206	NPC40455
Remote Similarity	0.6199	NPC80681
Remote Similarity	0.6198	NPC138562
Remote Similarity	0.6196	NPC323244
Remote Similarity	0.6194	NPC118940
Remote Similarity	0.6193	NPC472260
Remote Similarity	0.6189	NPC243850
Remote Similarity	0.6181	NPC19170
Remote Similarity	0.618	NPC476527
Remote Similarity	0.6178	NPC316411
Remote Similarity	0.6178	NPC182222
Remote Similarity	0.6175	NPC48317
Remote Similarity	0.6174	NPC24864
Remote Similarity	0.6174	NPC61011
Remote Similarity	0.6169	NPC54744
Remote Similarity	0.6167	NPC237414
Remote Similarity	0.6166	NPC253987
Remote Similarity	0.6164	NPC207851
Remote Similarity	0.6164	NPC477003
Remote Similarity	0.6154	NPC242923
Remote Similarity	0.6151	NPC141454
Remote Similarity	0.6141	NPC121327
Remote Similarity	0.6134	NPC202812
Remote Similarity	0.6133	NPC192712
Remote Similarity	0.6133	NPC41717
Remote Similarity	0.6132	NPC165599
Remote Similarity	0.6129	NPC110182
Remote Similarity	0.6125	NPC171317
Remote Similarity	0.6124	NPC267853
Remote Similarity	0.612	NPC322064
Remote Similarity	0.6116	NPC478182
Remote Similarity	0.6116	NPC265100
Remote Similarity	0.6114	NPC151635
Remote Similarity	0.6111	NPC94752
Remote Similarity	0.6109	NPC297862
Remote Similarity	0.6107	NPC101350
Remote Similarity	0.6104	NPC477042
Remote Similarity	0.61	NPC89987
Remote Similarity	0.61	NPC244897
Remote Similarity	0.61	NPC474767
Remote Similarity	0.6094	NPC46895
Remote Similarity	0.6091	NPC143977
Remote Similarity	0.609	NPC178858
Remote Similarity	0.6087	NPC14686
Remote Similarity	0.6085	NPC278434
Remote Similarity	0.6085	NPC477175
Remote Similarity	0.6085	NPC470730
Remote Similarity	0.6085	NPC477176
Remote Similarity	0.6085	NPC470729
Remote Similarity	0.6083	NPC167710
Remote Similarity	0.6083	NPC78767
Remote Similarity	0.6083	NPC227582
Remote Similarity	0.6083	NPC473814
Remote Similarity	0.608	NPC477979
Remote Similarity	0.6077	NPC220852
Remote Similarity	0.6073	NPC162860
Remote Similarity	0.6073	NPC478158
Remote Similarity	0.6073	NPC61038
Remote Similarity	0.6071	NPC469717
Remote Similarity	0.607	NPC476491
Remote Similarity	0.6069	NPC285343
Remote Similarity	0.6069	NPC28945
Remote Similarity	0.6069	NPC235685
Remote Similarity	0.6068	NPC295158
Remote Similarity	0.6067	NPC93390
Remote Similarity	0.6063	NPC209362
Remote Similarity	0.6062	NPC477177
Remote Similarity	0.6062	NPC475969
Remote Similarity	0.6062	NPC49217
Remote Similarity	0.6062	NPC475859
Remote Similarity	0.6062	NPC474877
Remote Similarity	0.6058	NPC212213
Remote Similarity	0.6057	NPC54420
Remote Similarity	0.6053	NPC273532
Remote Similarity	0.605	NPC47190
Remote Similarity	0.6047	NPC269270
Remote Similarity	0.6045	NPC63971
Remote Similarity	0.6045	NPC70406
Remote Similarity	0.6045	NPC217021
Remote Similarity	0.6045	NPC470679
Remote Similarity	0.6045	NPC91868
Remote Similarity	0.6042	NPC472116
Remote Similarity	0.6041	NPC132539
Remote Similarity	0.6038	NPC39092
Remote Similarity	0.6038	NPC279189
Remote Similarity	0.6038	NPC200553
Remote Similarity	0.6038	NPC165743
Remote Similarity	0.6033	NPC293917
Remote Similarity	0.6032	NPC476524
Remote Similarity	0.6029	NPC53534
Remote Similarity	0.6024	NPC276657
Remote Similarity	0.6017	NPC157583
Remote Similarity	0.6017	NPC17059
Remote Similarity	0.6017	NPC237188
Remote Similarity	0.6016	NPC64216
Remote Similarity	0.6016	NPC478157
Remote Similarity	0.6015	NPC63279
Remote Similarity	0.6008	NPC252338
Remote Similarity	0.6007	NPC258048
Remote Similarity	0.6	NPC133003
Remote Similarity	0.6	NPC75634
Remote Similarity	0.6	NPC260434
Remote Similarity	0.6	NPC478185
Remote Similarity	0.6	NPC473878
Remote Similarity	0.6	NPC135950
Remote Similarity	0.5992	NPC473666
Remote Similarity	0.5992	NPC244741
Remote Similarity	0.5992	NPC131887

Drug Structure

NPD6715 OpenBabel08211710072D 42 46 0 0 0 0 0 0 0 0999 V2000 -5.2165 4.4897 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2654 4.1806 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 4.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7515 1.1126 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0575 3.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 4.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8560 2.1071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7734 0.9047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8301 1.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9641 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 3.0388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9425 2.5139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8007 2.5334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6097 1.1321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7346 3.4920 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 -6.2788 1.8752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8176 0.1540 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4777 4.1611 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7867 5.1122 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.8086 4.9043 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.4288 3.8521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.7788 2.7413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 -7.2734 1.7707 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 1.5388 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7835 3.8010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7687 -0.1551 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0745 -0.5152 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5878 -0.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2824 -1.4933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 3 4 2 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 14 2 0 0 0 0 6 21 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 20 2 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 13 17 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 37 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 24 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 31 2 0 0 0 0 21 37 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 22 37 1 0 0 0 0 23 27 1 0 0 0 0 23 38 2 0 0 0 0 24 32 2 0 0 0 0 24 33 1 0 0 0 0 25 31 1 0 0 0 0 25 36 1 0 0 0 0 26 39 2 0 0 0 0 26 40 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 27 30 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 34 35 1 0 0 0 0 34 41 1 0 0 0 0 40 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011688
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	549.17
ALogP	-0.3126
MLogP	3
XLogP	8.147
HDA	10
HBD	2
Rotatable Bonds	15
TPSA	131.06
RO5 Violation	1