NPASS drugs

Drug Information

Drug ID:	NPD7031
Drug Name:	Tak-441
Molecular Formula:	C28H31F3N4O6
Canonical SMILES:	OCC(=O)N1CCC(CC1)N=C(c1c(OCC(F)(F)F)c2c(n1C)cc(n(c2=O)CC(=O)c1ccccc1)CC)O
Standard InCHI:	InChI=1S/C28H31F3N4O6/c1-3-19-13-20-23(27(40)35(19)14-21(37)17-7-5-4-6-8-17)25(41-16-28(29,30)31)24(33(20)2)26(39)32-18-9-11-34(12-10-18)22(38)15-36/h4-8,13,18,36H,3,9-12,14-16H2,1-2H3,(H,32,39)
Standard InCHIKey:	ZADWXQMNNVICKB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7031

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	297
0.1-0.2	2103
0.2-0.3	9024
0.3-0.4	4163
0.4-0.5	10365
0.5-0.6	3847
0.6-0.7	1049
0.7-0.8	42
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	0.7617	NPC477589
Intermediate Similarity	0.7617	NPC477587
Intermediate Similarity	0.7553	NPC477585
Intermediate Similarity	0.7553	NPC477586
Intermediate Similarity	0.7553	NPC477590
Intermediate Similarity	0.7553	NPC477588
Intermediate Similarity	0.75	NPC146418
Intermediate Similarity	0.7489	NPC329631
Intermediate Similarity	0.7432	NPC472286
Intermediate Similarity	0.7432	NPC472287
Intermediate Similarity	0.7421	NPC317572
Intermediate Similarity	0.7391	NPC128115
Intermediate Similarity	0.7295	NPC161801
Intermediate Similarity	0.7292	NPC474183
Intermediate Similarity	0.7246	NPC194740
Intermediate Similarity	0.7222	NPC314633
Intermediate Similarity	0.7222	NPC205372
Intermediate Similarity	0.72	NPC258048
Intermediate Similarity	0.7198	NPC315804
Intermediate Similarity	0.7198	NPC313804
Intermediate Similarity	0.7195	NPC472284
Intermediate Similarity	0.7172	NPC316224
Intermediate Similarity	0.7166	NPC165964
Intermediate Similarity	0.7155	NPC314270
Intermediate Similarity	0.7155	NPC131885
Intermediate Similarity	0.7149	NPC470784
Intermediate Similarity	0.7107	NPC184680
Intermediate Similarity	0.7101	NPC66777
Intermediate Similarity	0.7083	NPC196718
Intermediate Similarity	0.7083	NPC241025
Intermediate Similarity	0.7078	NPC470785
Intermediate Similarity	0.7074	NPC269367
Intermediate Similarity	0.7068	NPC67401
Intermediate Similarity	0.7059	NPC186351
Intermediate Similarity	0.7052	NPC472435
Intermediate Similarity	0.7046	NPC473449
Intermediate Similarity	0.7046	NPC97746
Intermediate Similarity	0.7043	NPC220337
Intermediate Similarity	0.7029	NPC471762
Intermediate Similarity	0.7013	NPC264176
Intermediate Similarity	0.7012	NPC102593
Intermediate Similarity	0.7004	NPC94842
Remote Similarity	0.6991	NPC295898
Remote Similarity	0.6987	NPC140296
Remote Similarity	0.6983	NPC232225
Remote Similarity	0.6983	NPC172222
Remote Similarity	0.6979	NPC288987
Remote Similarity	0.6976	NPC58209
Remote Similarity	0.6969	NPC472436
Remote Similarity	0.6964	NPC291609
Remote Similarity	0.6962	NPC478141
Remote Similarity	0.6953	NPC16066
Remote Similarity	0.6949	NPC469439
Remote Similarity	0.6944	NPC244543
Remote Similarity	0.6936	NPC303658
Remote Similarity	0.693	NPC472259
Remote Similarity	0.6923	NPC124300
Remote Similarity	0.6917	NPC478078
Remote Similarity	0.6917	NPC257851
Remote Similarity	0.6917	NPC157931
Remote Similarity	0.6914	NPC141053
Remote Similarity	0.6913	NPC287208
Remote Similarity	0.691	NPC74562
Remote Similarity	0.691	NPC316181
Remote Similarity	0.691	NPC151781
Remote Similarity	0.6907	NPC298436
Remote Similarity	0.6895	NPC160100
Remote Similarity	0.688	NPC196449
Remote Similarity	0.688	NPC314222
Remote Similarity	0.6878	NPC54066
Remote Similarity	0.6878	NPC323969
Remote Similarity	0.6849	NPC295158
Remote Similarity	0.6846	NPC244536
Remote Similarity	0.6844	NPC473814
Remote Similarity	0.6844	NPC78767
Remote Similarity	0.684	NPC310618
Remote Similarity	0.6833	NPC122886
Remote Similarity	0.683	NPC93390
Remote Similarity	0.6827	NPC75179
Remote Similarity	0.682	NPC220851
Remote Similarity	0.6816	NPC34770
Remote Similarity	0.6815	NPC148889
Remote Similarity	0.6812	NPC41216
Remote Similarity	0.6804	NPC320394
Remote Similarity	0.68	NPC472434
Remote Similarity	0.6797	NPC316403
Remote Similarity	0.6789	NPC477549
Remote Similarity	0.6787	NPC166712
Remote Similarity	0.6786	NPC63971
Remote Similarity	0.6786	NPC91868
Remote Similarity	0.6778	NPC315411
Remote Similarity	0.677	NPC129897
Remote Similarity	0.6761	NPC472061
Remote Similarity	0.676	NPC188400
Remote Similarity	0.6757	NPC209981
Remote Similarity	0.6751	NPC305984
Remote Similarity	0.675	NPC216612
Remote Similarity	0.6741	NPC56170
Remote Similarity	0.674	NPC112937
Remote Similarity	0.6738	NPC469589
Remote Similarity	0.6737	NPC50562
Remote Similarity	0.6736	NPC472099
Remote Similarity	0.6731	NPC152620
Remote Similarity	0.6728	NPC283152
Remote Similarity	0.6728	NPC315061
Remote Similarity	0.6725	NPC155792
Remote Similarity	0.6724	NPC198160
Remote Similarity	0.6723	NPC472098
Remote Similarity	0.6712	NPC270301
Remote Similarity	0.6711	NPC230403
Remote Similarity	0.6711	NPC103361
Remote Similarity	0.6709	NPC67658
Remote Similarity	0.6707	NPC475816
Remote Similarity	0.6707	NPC41501
Remote Similarity	0.6706	NPC107123
Remote Similarity	0.6706	NPC189079
Remote Similarity	0.6696	NPC129909
Remote Similarity	0.6695	NPC330683
Remote Similarity	0.6695	NPC329567
Remote Similarity	0.6695	NPC30749
Remote Similarity	0.6695	NPC236668
Remote Similarity	0.6695	NPC168209
Remote Similarity	0.6695	NPC217903
Remote Similarity	0.6694	NPC260434
Remote Similarity	0.6693	NPC203373
Remote Similarity	0.6693	NPC26543
Remote Similarity	0.6692	NPC471978
Remote Similarity	0.6681	NPC135950
Remote Similarity	0.6681	NPC472111
Remote Similarity	0.668	NPC473833
Remote Similarity	0.668	NPC99891
Remote Similarity	0.668	NPC119134
Remote Similarity	0.668	NPC329982
Remote Similarity	0.6667	NPC146976
Remote Similarity	0.6667	NPC208522
Remote Similarity	0.6667	NPC101350
Remote Similarity	0.6667	NPC174672
Remote Similarity	0.6667	NPC325705
Remote Similarity	0.6667	NPC133609
Remote Similarity	0.6667	NPC52831
Remote Similarity	0.6667	NPC174758
Remote Similarity	0.6654	NPC85879
Remote Similarity	0.6654	NPC326930
Remote Similarity	0.6654	NPC475301
Remote Similarity	0.6654	NPC53255
Remote Similarity	0.6654	NPC282346
Remote Similarity	0.6653	NPC116178
Remote Similarity	0.6653	NPC122436
Remote Similarity	0.6653	NPC49195
Remote Similarity	0.6653	NPC111732
Remote Similarity	0.6652	NPC45389
Remote Similarity	0.6652	NPC470003
Remote Similarity	0.6652	NPC478075
Remote Similarity	0.6652	NPC321428
Remote Similarity	0.6652	NPC207851
Remote Similarity	0.6652	NPC53344
Remote Similarity	0.6652	NPC109922
Remote Similarity	0.664	NPC72715
Remote Similarity	0.664	NPC473105
Remote Similarity	0.6639	NPC322064
Remote Similarity	0.6639	NPC148183
Remote Similarity	0.6639	NPC198503
Remote Similarity	0.6639	NPC152768
Remote Similarity	0.6638	NPC123395
Remote Similarity	0.6628	NPC53534
Remote Similarity	0.6628	NPC13603
Remote Similarity	0.6628	NPC318068
Remote Similarity	0.6627	NPC208364
Remote Similarity	0.6627	NPC235685
Remote Similarity	0.6626	NPC217176
Remote Similarity	0.6624	NPC321166
Remote Similarity	0.6623	NPC74153
Remote Similarity	0.6623	NPC15987
Remote Similarity	0.6622	NPC114974
Remote Similarity	0.6613	NPC182222
Remote Similarity	0.6613	NPC39370
Remote Similarity	0.6612	NPC175150
Remote Similarity	0.6612	NPC243633
Remote Similarity	0.6612	NPC311906
Remote Similarity	0.6609	NPC313345
Remote Similarity	0.6609	NPC314855
Remote Similarity	0.6609	NPC315638
Remote Similarity	0.6609	NPC313796
Remote Similarity	0.6606	NPC288943
Remote Similarity	0.6606	NPC194724
Remote Similarity	0.6602	NPC316110
Remote Similarity	0.6602	NPC315893
Remote Similarity	0.6602	NPC313587
Remote Similarity	0.6599	NPC477516
Remote Similarity	0.6599	NPC474192
Remote Similarity	0.6599	NPC473186
Remote Similarity	0.6599	NPC49547
Remote Similarity	0.6599	NPC475720
Remote Similarity	0.6598	NPC150239
Remote Similarity	0.6598	NPC174760
Remote Similarity	0.6594	NPC239954
Remote Similarity	0.6591	NPC73994
Remote Similarity	0.659	NPC191310
Remote Similarity	0.6589	NPC303374
Remote Similarity	0.6586	NPC473187

Drug Structure

NPD7031 OpenBabel08211711352D 43 46 0 0 0 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 -2.9921 2.2601 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 3.4641 -3.0000 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 -3.5000 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2709 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2709 2.2321 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 -9.2709 2.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3230 -2.0032 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 -5.7709 1.3660 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 -1.7321 1.0000 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 -8.7709 1.3660 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 -3.2709 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 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 -2.6320 -2.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4241 -3.9324 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6810 -3.2633 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.6102 -3.1622 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 1.3660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7709 1.3660 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 -8.7709 3.0981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2709 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7709 -0.3660 0.0000 O 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 -2.9921 -1.2601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2709 3.9641 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7709 -0.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 33 1 0 0 0 0 3 19 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 34 1 0 0 0 0 12 34 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 14 35 1 0 0 0 0 15 22 1 0 0 0 0 15 36 1 0 0 0 0 16 28 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 32 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 37 2 0 0 0 0 22 34 1 0 0 0 0 22 38 2 0 0 0 0 23 25 1 0 0 0 0 23 27 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 24 33 1 0 0 0 0 25 41 1 0 0 0 0 26 32 2 3 0 0 0 26 39 1 0 0 0 0 27 35 1 0 0 0 0 27 40 2 0 0 0 0 28 29 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 36 42 1 0 0 0 0 39 43 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002183
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44187367
ChEBI
CAS Number

Drug Properties

Molecular Weight	576.22
ALogP	-2.3388
MLogP	3.11
XLogP	3.611
HDA	9
HBD	2
Rotatable Bonds	18
TPSA	124.67
RO5 Violation	1