NPASS drugs

Drug Information

Drug ID:	NPD7471
Drug Name:	TAK-427
Molecular Formula:	C30H36N6O3
Canonical SMILES:	OC(=O)C(c1cn2c(n1)ccc(=NCCCN1CCN(CC1)OC(c1ccccc1)c1ccccc1)[nH]2)(C)C
Standard InCHI:	InChI=1S/C30H36N6O3/c1-30(2,29(37)38)25-22-36-27(32-25)15-14-26(33-36)31-16-9-17-34-18-20-35(21-19-34)39-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24/h3-8,10-15,22,28H,9,16-21H2,1-2H3,(H,31,33)(H,37,38)
Standard InCHIKey:	VMKXGVJRXGSSTJ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7471

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	255
0.1-0.2	1492
0.2-0.3	10317
0.3-0.4	13813
0.4-0.5	2824
0.5-0.6	2011
0.6-0.7	177
0.7-0.8	1
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	0.713	NPC54537
Remote Similarity	0.6894	NPC328924
Remote Similarity	0.6867	NPC323244
Remote Similarity	0.6769	NPC238945
Remote Similarity	0.6725	NPC62995
Remote Similarity	0.6711	NPC282247
Remote Similarity	0.6696	NPC242923
Remote Similarity	0.6651	NPC317054
Remote Similarity	0.6598	NPC171393
Remote Similarity	0.6598	NPC295452
Remote Similarity	0.6594	NPC471603
Remote Similarity	0.658	NPC147983
Remote Similarity	0.658	NPC177996
Remote Similarity	0.655	NPC282531
Remote Similarity	0.655	NPC54981
Remote Similarity	0.6532	NPC474916
Remote Similarity	0.6447	NPC243850
Remote Similarity	0.6435	NPC113369
Remote Similarity	0.6432	NPC160666
Remote Similarity	0.6426	NPC308906
Remote Similarity	0.6419	NPC71238
Remote Similarity	0.6396	NPC280638
Remote Similarity	0.6392	NPC150447
Remote Similarity	0.639	NPC116622
Remote Similarity	0.6387	NPC130570
Remote Similarity	0.6381	NPC477633
Remote Similarity	0.6356	NPC250178
Remote Similarity	0.6349	NPC156003
Remote Similarity	0.6328	NPC74619
Remote Similarity	0.6324	NPC469975
Remote Similarity	0.6307	NPC107160
Remote Similarity	0.6307	NPC187145
Remote Similarity	0.6289	NPC63109
Remote Similarity	0.628	NPC124276
Remote Similarity	0.6262	NPC120070
Remote Similarity	0.6262	NPC469938
Remote Similarity	0.6261	NPC475288
Remote Similarity	0.6255	NPC69843
Remote Similarity	0.6255	NPC470730
Remote Similarity	0.6255	NPC477175
Remote Similarity	0.625	NPC64216
Remote Similarity	0.6244	NPC472289
Remote Similarity	0.6239	NPC48938
Remote Similarity	0.6239	NPC153980
Remote Similarity	0.6239	NPC212213
Remote Similarity	0.6239	NPC265576
Remote Similarity	0.6239	NPC6865
Remote Similarity	0.6235	NPC314882
Remote Similarity	0.6234	NPC473317
Remote Similarity	0.623	NPC475969
Remote Similarity	0.623	NPC475859
Remote Similarity	0.6229	NPC471192
Remote Similarity	0.6227	NPC62749
Remote Similarity	0.622	NPC158055
Remote Similarity	0.6204	NPC165743
Remote Similarity	0.6204	NPC89987
Remote Similarity	0.6202	NPC478006
Remote Similarity	0.6201	NPC193761
Remote Similarity	0.62	NPC39092
Remote Similarity	0.6199	NPC527
Remote Similarity	0.6199	NPC133782
Remote Similarity	0.6199	NPC144474
Remote Similarity	0.6197	NPC72956
Remote Similarity	0.6193	NPC477891
Remote Similarity	0.6189	NPC477176
Remote Similarity	0.6189	NPC470729
Remote Similarity	0.6183	NPC315467
Remote Similarity	0.6176	NPC473310
Remote Similarity	0.6173	NPC186351
Remote Similarity	0.6173	NPC476491
Remote Similarity	0.6167	NPC239954
Remote Similarity	0.6163	NPC477177
Remote Similarity	0.6163	NPC474877
Remote Similarity	0.616	NPC478010
Remote Similarity	0.616	NPC478009
Remote Similarity	0.6157	NPC125597
Remote Similarity	0.6154	NPC90415
Remote Similarity	0.6154	NPC123839
Remote Similarity	0.6154	NPC5145
Remote Similarity	0.6147	NPC475070
Remote Similarity	0.6147	NPC470500
Remote Similarity	0.6144	NPC234078
Remote Similarity	0.6144	NPC221100
Remote Similarity	0.6142	NPC477634
Remote Similarity	0.614	NPC477976
Remote Similarity	0.6137	NPC266249
Remote Similarity	0.6137	NPC116555
Remote Similarity	0.6134	NPC12100
Remote Similarity	0.6134	NPC267811
Remote Similarity	0.6133	NPC198673
Remote Similarity	0.6132	NPC319232
Remote Similarity	0.6132	NPC24370
Remote Similarity	0.613	NPC57398
Remote Similarity	0.6129	NPC477549
Remote Similarity	0.6121	NPC238457
Remote Similarity	0.6116	NPC229893
Remote Similarity	0.6114	NPC225018
Remote Similarity	0.6113	NPC63279
Remote Similarity	0.6109	NPC101676
Remote Similarity	0.6109	NPC476341
Remote Similarity	0.6109	NPC282103
Remote Similarity	0.6104	NPC103388
Remote Similarity	0.6104	NPC28945
Remote Similarity	0.6102	NPC471193
Remote Similarity	0.6102	NPC471194
Remote Similarity	0.61	NPC60621
Remote Similarity	0.61	NPC17305
Remote Similarity	0.61	NPC474896
Remote Similarity	0.6096	NPC168911
Remote Similarity	0.6091	NPC243058
Remote Similarity	0.6089	NPC170751
Remote Similarity	0.6089	NPC297642
Remote Similarity	0.6089	NPC324149
Remote Similarity	0.6083	NPC313804
Remote Similarity	0.6083	NPC315804
Remote Similarity	0.6078	NPC470505
Remote Similarity	0.6076	NPC54744
Remote Similarity	0.6074	NPC31097
Remote Similarity	0.6073	NPC24864
Remote Similarity	0.607	NPC81535
Remote Similarity	0.6065	NPC208060
Remote Similarity	0.6063	NPC203635
Remote Similarity	0.6063	NPC285923
Remote Similarity	0.6063	NPC284678
Remote Similarity	0.6063	NPC207851
Remote Similarity	0.6063	NPC477420
Remote Similarity	0.6063	NPC477418
Remote Similarity	0.6061	NPC476874
Remote Similarity	0.6058	NPC272174
Remote Similarity	0.6057	NPC115595
Remote Similarity	0.6054	NPC278434
Remote Similarity	0.605	NPC478157
Remote Similarity	0.605	NPC250835
Remote Similarity	0.6045	NPC478012
Remote Similarity	0.6045	NPC144114
Remote Similarity	0.6045	NPC478011
Remote Similarity	0.6044	NPC117244
Remote Similarity	0.6044	NPC473763
Remote Similarity	0.6043	NPC470497
Remote Similarity	0.6042	NPC281049
Remote Similarity	0.6041	NPC475600
Remote Similarity	0.6041	NPC475631
Remote Similarity	0.6041	NPC476110
Remote Similarity	0.6041	NPC87152
Remote Similarity	0.6034	NPC200836
Remote Similarity	0.6032	NPC475303
Remote Similarity	0.6032	NPC475596
Remote Similarity	0.6032	NPC21461
Remote Similarity	0.6027	NPC213468
Remote Similarity	0.6026	NPC166492
Remote Similarity	0.6026	NPC473362
Remote Similarity	0.6026	NPC102008
Remote Similarity	0.6024	NPC327769
Remote Similarity	0.6023	NPC314056
Remote Similarity	0.6022	NPC314176
Remote Similarity	0.6017	NPC471944
Remote Similarity	0.6016	NPC470486
Remote Similarity	0.6016	NPC471977
Remote Similarity	0.6016	NPC41679
Remote Similarity	0.6016	NPC471190
Remote Similarity	0.6016	NPC475644
Remote Similarity	0.6009	NPC150048
Remote Similarity	0.6009	NPC311276
Remote Similarity	0.6009	NPC473376
Remote Similarity	0.6009	NPC476446
Remote Similarity	0.6009	NPC94752
Remote Similarity	0.6009	NPC469813
Remote Similarity	0.6009	NPC78375
Remote Similarity	0.6009	NPC233431
Remote Similarity	0.6009	NPC300139
Remote Similarity	0.6009	NPC203754
Remote Similarity	0.6008	NPC471536
Remote Similarity	0.6008	NPC30456
Remote Similarity	0.6	NPC473585
Remote Similarity	0.6	NPC73994
Remote Similarity	0.6	NPC27041
Remote Similarity	0.6	NPC314333
Remote Similarity	0.6	NPC293917
Remote Similarity	0.5992	NPC320968
Remote Similarity	0.5992	NPC471614
Remote Similarity	0.5991	NPC473761
Remote Similarity	0.5991	NPC211813
Remote Similarity	0.5991	NPC46895
Remote Similarity	0.5991	NPC470003
Remote Similarity	0.5985	NPC77101
Remote Similarity	0.5984	NPC477795
Remote Similarity	0.5984	NPC76565
Remote Similarity	0.5984	NPC477806
Remote Similarity	0.5984	NPC477805
Remote Similarity	0.5984	NPC141053
Remote Similarity	0.5984	NPC477796
Remote Similarity	0.5984	NPC323752
Remote Similarity	0.5983	NPC78767
Remote Similarity	0.5983	NPC473814
Remote Similarity	0.5975	NPC478158
Remote Similarity	0.5973	NPC138370
Remote Similarity	0.5972	NPC164664
Remote Similarity	0.5967	NPC471506
Remote Similarity	0.5966	NPC118940
Remote Similarity	0.5966	NPC98715

Drug Structure

NPD7471 OpenBabel08211712022D 41 45 0 0 0 0 0 0 0 0999 V2000 1.7024 -2.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -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 -8.6603 -2.0000 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 -4.3301 -3.5000 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 -2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -1.5000 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 -5.1962 -3.0000 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 -1.7321 1.0000 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 -1.7321 3.0000 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 -3.4641 0.0000 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 -4.3301 -0.5000 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 0.7431 -0.6691 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 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -1.5827 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 -0.5000 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 0.3364 -3.3147 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -2.4487 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 -0.6581 -1.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -0.6636 -3.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8364 -4.1808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3364 -5.0468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 12 1 0 0 0 0 8 13 2 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 23 2 0 0 0 0 11 23 1 0 0 0 0 12 24 2 0 0 0 0 13 24 1 0 0 0 0 14 15 2 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 31 1 0 0 0 0 17 34 1 0 0 0 0 18 20 1 0 0 0 0 18 34 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 35 1 0 0 0 0 22 25 2 0 0 0 0 22 36 1 0 0 0 0 23 28 1 0 0 0 0 24 28 1 0 0 0 0 25 30 1 0 0 0 0 25 32 1 0 0 0 0 26 31 2 3 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 36 1 0 0 0 0 28 39 1 0 0 0 0 29 30 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 33 36 1 0 0 0 0 33 40 1 0 0 0 0 35 39 1 0 0 0 0 38 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010911
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	528.28
ALogP	-0.0486
MLogP	3.77
XLogP	5.507
HDA	7
HBD	2
Rotatable Bonds	13
TPSA	95.22
RO5 Violation	1