NPASS drugs

Drug Information

Drug ID:	NPD6037
Drug Name:	TAK-218
Molecular Formula:	C24H32N2O
Canonical SMILES:	Cc1c2C[C@@](Oc2c(c(c1N)C)C)(C)CN1CCC(CC1)c1ccccc1
Standard InCHI:	InChI=1S/C24H32N2O/c1-16-17(2)23-21(18(3)22(16)25)14-24(4,27-23)15-26-12-10-20(11-13-26)19-8-6-5-7-9-19/h5-9,20H,10-15,25H2,1-4H3/t24-/m0/s1
Standard InCHIKey:	OFJJFTDZPRQPBY-DEOSSOPVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6037

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	350
0.1-0.2	1405
0.2-0.3	6301
0.3-0.4	6147
0.4-0.5	8833
0.5-0.6	6700
0.6-0.7	1049
0.7-0.8	105
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	0.7759	NPC285941
Intermediate Similarity	0.774	NPC179704
Intermediate Similarity	0.767	NPC287588
Intermediate Similarity	0.7598	NPC249405
Intermediate Similarity	0.7578	NPC470925
Intermediate Similarity	0.7528	NPC190461
Intermediate Similarity	0.7527	NPC474904
Intermediate Similarity	0.75	NPC302001
Intermediate Similarity	0.7459	NPC276674
Intermediate Similarity	0.7459	NPC33902
Intermediate Similarity	0.744	NPC81733
Intermediate Similarity	0.744	NPC326316
Intermediate Similarity	0.7432	NPC312531
Intermediate Similarity	0.7394	NPC212163
Intermediate Similarity	0.7368	NPC203784
Intermediate Similarity	0.7368	NPC126519
Intermediate Similarity	0.7368	NPC170503
Intermediate Similarity	0.7341	NPC232924
Intermediate Similarity	0.7341	NPC266753
Intermediate Similarity	0.7341	NPC306902
Intermediate Similarity	0.7341	NPC477559
Intermediate Similarity	0.7341	NPC160298
Intermediate Similarity	0.7316	NPC295676
Intermediate Similarity	0.7312	NPC78284
Intermediate Similarity	0.7299	NPC24954
Intermediate Similarity	0.7283	NPC320088
Intermediate Similarity	0.7273	NPC86144
Intermediate Similarity	0.7273	NPC304659
Intermediate Similarity	0.7249	NPC193906
Intermediate Similarity	0.7249	NPC23080
Intermediate Similarity	0.7234	NPC162653
Intermediate Similarity	0.7228	NPC21425
Intermediate Similarity	0.7225	NPC476572
Intermediate Similarity	0.7219	NPC219162
Intermediate Similarity	0.7216	NPC225774
Intermediate Similarity	0.7209	NPC325871
Intermediate Similarity	0.7209	NPC99659
Intermediate Similarity	0.7209	NPC123323
Intermediate Similarity	0.7202	NPC156728
Intermediate Similarity	0.7202	NPC244606
Intermediate Similarity	0.7198	NPC267408
Intermediate Similarity	0.7198	NPC98197
Intermediate Similarity	0.7195	NPC314682
Intermediate Similarity	0.7175	NPC24264
Intermediate Similarity	0.7175	NPC476432
Intermediate Similarity	0.7175	NPC219341
Intermediate Similarity	0.7168	NPC323443
Intermediate Similarity	0.7168	NPC29647
Intermediate Similarity	0.7168	NPC180756
Intermediate Similarity	0.716	NPC7467
Intermediate Similarity	0.7159	NPC189470
Intermediate Similarity	0.7152	NPC328750
Intermediate Similarity	0.7152	NPC474915
Intermediate Similarity	0.7152	NPC188163
Intermediate Similarity	0.7152	NPC213206
Intermediate Similarity	0.7143	NPC325568
Intermediate Similarity	0.7143	NPC166014
Intermediate Similarity	0.7143	NPC27410
Intermediate Similarity	0.7135	NPC298979
Intermediate Similarity	0.7135	NPC247389
Intermediate Similarity	0.7126	NPC79328
Intermediate Similarity	0.7119	NPC167546
Intermediate Similarity	0.7119	NPC302527
Intermediate Similarity	0.7119	NPC16805
Intermediate Similarity	0.711	NPC244112
Intermediate Similarity	0.7101	NPC253883
Intermediate Similarity	0.7101	NPC476144
Intermediate Similarity	0.7101	NPC90844
Intermediate Similarity	0.7101	NPC95075
Intermediate Similarity	0.7101	NPC51957
Intermediate Similarity	0.7101	NPC210437
Intermediate Similarity	0.7101	NPC16107
Intermediate Similarity	0.7101	NPC106295
Intermediate Similarity	0.7095	NPC241055
Intermediate Similarity	0.7088	NPC70092
Intermediate Similarity	0.7086	NPC477080
Intermediate Similarity	0.7086	NPC7393
Intermediate Similarity	0.7079	NPC81247
Intermediate Similarity	0.7079	NPC35627
Intermediate Similarity	0.7079	NPC476573
Intermediate Similarity	0.7069	NPC146288
Intermediate Similarity	0.7069	NPC247639
Intermediate Similarity	0.7069	NPC25084
Intermediate Similarity	0.7068	NPC17677
Intermediate Similarity	0.7062	NPC475393
Intermediate Similarity	0.7062	NPC233650
Intermediate Similarity	0.7062	NPC1229
Intermediate Similarity	0.7059	NPC475959
Intermediate Similarity	0.7059	NPC130941
Intermediate Similarity	0.7056	NPC6152
Intermediate Similarity	0.7039	NPC210918
Intermediate Similarity	0.7022	NPC134858
Intermediate Similarity	0.7022	NPC168409
Intermediate Similarity	0.7018	NPC92541
Intermediate Similarity	0.7011	NPC220961
Intermediate Similarity	0.7011	NPC138487
Intermediate Similarity	0.7011	NPC187022
Intermediate Similarity	0.7011	NPC93593
Intermediate Similarity	0.7011	NPC126284
Intermediate Similarity	0.7011	NPC80129
Intermediate Similarity	0.7011	NPC216459
Intermediate Similarity	0.7011	NPC41178
Intermediate Similarity	0.7006	NPC70172
Intermediate Similarity	0.7005	NPC217294
Intermediate Similarity	0.7	NPC476151
Remote Similarity	0.6995	NPC112575
Remote Similarity	0.6995	NPC138830
Remote Similarity	0.6994	NPC470924
Remote Similarity	0.6989	NPC302275
Remote Similarity	0.6989	NPC156576
Remote Similarity	0.6989	NPC221864
Remote Similarity	0.6985	NPC208284
Remote Similarity	0.6982	NPC185838
Remote Similarity	0.6968	NPC237579
Remote Similarity	0.6966	NPC324144
Remote Similarity	0.6964	NPC128019
Remote Similarity	0.6964	NPC136860
Remote Similarity	0.6964	NPC476567
Remote Similarity	0.6961	NPC152212
Remote Similarity	0.6959	NPC471489
Remote Similarity	0.6949	NPC271388
Remote Similarity	0.6949	NPC235143
Remote Similarity	0.6949	NPC205255
Remote Similarity	0.6949	NPC230956
Remote Similarity	0.6949	NPC119649
Remote Similarity	0.6946	NPC470090
Remote Similarity	0.6944	NPC117188
Remote Similarity	0.6944	NPC158376
Remote Similarity	0.6944	NPC205421
Remote Similarity	0.6944	NPC12053
Remote Similarity	0.6944	NPC204947
Remote Similarity	0.6944	NPC474931
Remote Similarity	0.6944	NPC150879
Remote Similarity	0.6944	NPC210140
Remote Similarity	0.6944	NPC306555
Remote Similarity	0.6944	NPC81218
Remote Similarity	0.6944	NPC145832
Remote Similarity	0.6935	NPC248642
Remote Similarity	0.6927	NPC78222
Remote Similarity	0.6927	NPC196447
Remote Similarity	0.6927	NPC209377
Remote Similarity	0.6927	NPC477563
Remote Similarity	0.6927	NPC136508
Remote Similarity	0.6927	NPC212794
Remote Similarity	0.6927	NPC13504
Remote Similarity	0.6927	NPC96603
Remote Similarity	0.6927	NPC253043
Remote Similarity	0.6927	NPC306843
Remote Similarity	0.6923	NPC19520
Remote Similarity	0.6923	NPC149090
Remote Similarity	0.6919	NPC60538
Remote Similarity	0.6919	NPC477565
Remote Similarity	0.6919	NPC207824
Remote Similarity	0.6919	NPC103379
Remote Similarity	0.6915	NPC478074
Remote Similarity	0.6915	NPC477186
Remote Similarity	0.691	NPC79402
Remote Similarity	0.691	NPC80759
Remote Similarity	0.6902	NPC283999
Remote Similarity	0.6901	NPC191376
Remote Similarity	0.6901	NPC144863
Remote Similarity	0.6901	NPC179825
Remote Similarity	0.6901	NPC321505
Remote Similarity	0.6897	NPC26601
Remote Similarity	0.6895	NPC79213
Remote Similarity	0.6893	NPC315498
Remote Similarity	0.6893	NPC230942
Remote Similarity	0.6889	NPC124657
Remote Similarity	0.6889	NPC193853
Remote Similarity	0.6889	NPC56887
Remote Similarity	0.6889	NPC195392
Remote Similarity	0.6889	NPC223077
Remote Similarity	0.6885	NPC192135
Remote Similarity	0.6885	NPC477020
Remote Similarity	0.6885	NPC66341
Remote Similarity	0.6884	NPC201697
Remote Similarity	0.6882	NPC145304
Remote Similarity	0.6882	NPC130926
Remote Similarity	0.6882	NPC32413
Remote Similarity	0.6882	NPC474506
Remote Similarity	0.6878	NPC474059
Remote Similarity	0.6875	NPC31311
Remote Similarity	0.6875	NPC234392
Remote Similarity	0.6868	NPC118274
Remote Similarity	0.6868	NPC168753
Remote Similarity	0.6868	NPC69712
Remote Similarity	0.6868	NPC26240
Remote Similarity	0.6868	NPC477562
Remote Similarity	0.6865	NPC148693
Remote Similarity	0.6865	NPC23219
Remote Similarity	0.6865	NPC114364
Remote Similarity	0.6865	NPC118633
Remote Similarity	0.6865	NPC320223
Remote Similarity	0.6865	NPC294790
Remote Similarity	0.686	NPC24233
Remote Similarity	0.686	NPC147390
Remote Similarity	0.686	NPC135538
Remote Similarity	0.686	NPC246587
Remote Similarity	0.686	NPC476571
Remote Similarity	0.686	NPC428

Drug Structure

NPD6037 OpenBabel08211708292D 29 32 0 0 1 0 0 0 0 0999 V2000 -3.5491 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -2.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6500 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1859 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4538 -0.3090 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 -1.8171 0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8171 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9179 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0519 -1.8090 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5878 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5491 -1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3198 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4152 -1.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5491 -2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 17 1 0 0 0 0 3 18 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 2 0 0 0 0 8 19 2 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 24 1 0 0 0 0 15 24 1 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 17 23 2 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 21 23 1 0 0 0 0 22 25 1 0 0 0 0 23 27 1 0 0 0 0 24 4 1 1 0 0 0 24 27 1 0 0 0 0 25 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000907
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	364.25
ALogP	0.6637
MLogP	3.77
XLogP	6.081
HDA	2
HBD	1
Rotatable Bonds	8
TPSA	38.49
RO5 Violation	1