NPASS drugs

Drug Information

Drug ID:	NPD5828
Drug Name:	TAK-715
Molecular Formula:	C24H21N3OS
Canonical SMILES:	CCc1nc(c(s1)c1ccnc(c1)N=C(c1ccccc1)O)c1cccc(c1)C
Standard InCHI:	InChI=1S/C24H21N3OS/c1-3-21-27-22(18-11-7-8-16(2)14-18)23(29-21)19-12-13-25-20(15-19)26-24(28)17-9-5-4-6-10-17/h4-15H,3H2,1-2H3,(H,25,26,28)
Standard InCHIKey:	HEKAIDKUDLCBRU-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5828

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	469
0.1-0.2	3540
0.2-0.3	10182
0.3-0.4	12101
0.4-0.5	2354
0.5-0.6	1532
0.6-0.7	697
0.7-0.8	15
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	0.7302	NPC216221
Intermediate Similarity	0.7289	NPC39092
Intermediate Similarity	0.7256	NPC77022
Intermediate Similarity	0.7184	NPC469308
Intermediate Similarity	0.717	NPC471603
Intermediate Similarity	0.7169	NPC132631
Intermediate Similarity	0.7169	NPC103687
Intermediate Similarity	0.7163	NPC149014
Intermediate Similarity	0.715	NPC472289
Intermediate Similarity	0.7116	NPC173344
Intermediate Similarity	0.709	NPC131718
Intermediate Similarity	0.7056	NPC249662
Intermediate Similarity	0.7044	NPC324149
Intermediate Similarity	0.7041	NPC248454
Intermediate Similarity	0.7005	NPC161108
Remote Similarity	0.699	NPC150048
Remote Similarity	0.699	NPC203754
Remote Similarity	0.6985	NPC48938
Remote Similarity	0.6984	NPC129721
Remote Similarity	0.697	NPC164228
Remote Similarity	0.6947	NPC135141
Remote Similarity	0.6947	NPC92796
Remote Similarity	0.6927	NPC102423
Remote Similarity	0.6923	NPC130570
Remote Similarity	0.6915	NPC469786
Remote Similarity	0.6915	NPC469765
Remote Similarity	0.6915	NPC25008
Remote Similarity	0.6915	NPC259644
Remote Similarity	0.6915	NPC49051
Remote Similarity	0.6915	NPC469760
Remote Similarity	0.6915	NPC469763
Remote Similarity	0.6915	NPC73952
Remote Similarity	0.69	NPC163055
Remote Similarity	0.6888	NPC313791
Remote Similarity	0.6878	NPC212376
Remote Similarity	0.6878	NPC75540
Remote Similarity	0.6878	NPC80597
Remote Similarity	0.6878	NPC211572
Remote Similarity	0.6878	NPC70922
Remote Similarity	0.6875	NPC474916
Remote Similarity	0.6853	NPC317054
Remote Similarity	0.684	NPC475070
Remote Similarity	0.6821	NPC63751
Remote Similarity	0.6809	NPC24678
Remote Similarity	0.6809	NPC105818
Remote Similarity	0.6802	NPC208060
Remote Similarity	0.68	NPC168486
Remote Similarity	0.68	NPC222592
Remote Similarity	0.6788	NPC124542
Remote Similarity	0.6788	NPC471177
Remote Similarity	0.6788	NPC59779
Remote Similarity	0.6786	NPC164664
Remote Similarity	0.6786	NPC91895
Remote Similarity	0.6784	NPC59269
Remote Similarity	0.6772	NPC216713
Remote Similarity	0.6769	NPC98187
Remote Similarity	0.6766	NPC477891
Remote Similarity	0.6765	NPC254762
Remote Similarity	0.676	NPC256893
Remote Similarity	0.6759	NPC147810
Remote Similarity	0.6758	NPC251722
Remote Similarity	0.6758	NPC314102
Remote Similarity	0.6754	NPC469785
Remote Similarity	0.6753	NPC97367
Remote Similarity	0.6753	NPC311276
Remote Similarity	0.6753	NPC194640
Remote Similarity	0.6751	NPC158129
Remote Similarity	0.6749	NPC15102
Remote Similarity	0.6735	NPC201700
Remote Similarity	0.6719	NPC469762
Remote Similarity	0.6718	NPC471178
Remote Similarity	0.6715	NPC99666
Remote Similarity	0.6714	NPC212213
Remote Similarity	0.6711	NPC2497
Remote Similarity	0.6711	NPC153467
Remote Similarity	0.6702	NPC471957
Remote Similarity	0.6702	NPC470111
Remote Similarity	0.67	NPC284678
Remote Similarity	0.67	NPC151939
Remote Similarity	0.6699	NPC95783
Remote Similarity	0.6684	NPC49217
Remote Similarity	0.6684	NPC159856
Remote Similarity	0.6684	NPC474561
Remote Similarity	0.6684	NPC49954
Remote Similarity	0.6684	NPC314372
Remote Similarity	0.6683	NPC238242
Remote Similarity	0.6683	NPC329541
Remote Similarity	0.6682	NPC470500
Remote Similarity	0.6682	NPC470505
Remote Similarity	0.6667	NPC105758
Remote Similarity	0.6667	NPC476688
Remote Similarity	0.6667	NPC476686
Remote Similarity	0.665	NPC278874
Remote Similarity	0.6649	NPC215584
Remote Similarity	0.6649	NPC44773
Remote Similarity	0.6636	NPC143325
Remote Similarity	0.6634	NPC171171
Remote Similarity	0.6632	NPC40070
Remote Similarity	0.6629	NPC471311
Remote Similarity	0.6629	NPC471313
Remote Similarity	0.6621	NPC193370
Remote Similarity	0.6618	NPC204717
Remote Similarity	0.6616	NPC194411
Remote Similarity	0.6616	NPC314940
Remote Similarity	0.6616	NPC473764
Remote Similarity	0.6615	NPC282231
Remote Similarity	0.6606	NPC5145
Remote Similarity	0.6604	NPC476167
Remote Similarity	0.6601	NPC144114
Remote Similarity	0.66	NPC469938
Remote Similarity	0.6599	NPC160105
Remote Similarity	0.6598	NPC230869
Remote Similarity	0.6597	NPC470233
Remote Similarity	0.6596	NPC285731
Remote Similarity	0.6588	NPC272483
Remote Similarity	0.6585	NPC314002
Remote Similarity	0.6584	NPC176199
Remote Similarity	0.6584	NPC215795
Remote Similarity	0.6582	NPC478182
Remote Similarity	0.658	NPC141353
Remote Similarity	0.6578	NPC190296
Remote Similarity	0.6575	NPC124636
Remote Similarity	0.6569	NPC220765
Remote Similarity	0.6567	NPC134586
Remote Similarity	0.6564	NPC279918
Remote Similarity	0.6562	NPC325903
Remote Similarity	0.6558	NPC475774
Remote Similarity	0.6557	NPC265576
Remote Similarity	0.6557	NPC239954
Remote Similarity	0.6557	NPC192315
Remote Similarity	0.6552	NPC300688
Remote Similarity	0.655	NPC471294
Remote Similarity	0.655	NPC116622
Remote Similarity	0.6545	NPC53947
Remote Similarity	0.6541	NPC169433
Remote Similarity	0.654	NPC242209
Remote Similarity	0.6538	NPC134079
Remote Similarity	0.6536	NPC212125
Remote Similarity	0.6535	NPC211997
Remote Similarity	0.6531	NPC225018
Remote Similarity	0.6531	NPC470203
Remote Similarity	0.6528	NPC285558
Remote Similarity	0.6524	NPC198673
Remote Similarity	0.6517	NPC37423
Remote Similarity	0.6517	NPC275305
Remote Similarity	0.6516	NPC41982
Remote Similarity	0.6514	NPC477111
Remote Similarity	0.6512	NPC211813
Remote Similarity	0.6512	NPC57398
Remote Similarity	0.651	NPC470823
Remote Similarity	0.6509	NPC77555
Remote Similarity	0.6502	NPC213468
Remote Similarity	0.6502	NPC304926
Remote Similarity	0.6502	NPC476041
Remote Similarity	0.6502	NPC248462
Remote Similarity	0.65	NPC208284
Remote Similarity	0.6497	NPC473057
Remote Similarity	0.6497	NPC40779
Remote Similarity	0.6495	NPC51054
Remote Similarity	0.6492	NPC288445
Remote Similarity	0.649	NPC255909
Remote Similarity	0.6486	NPC150259
Remote Similarity	0.6485	NPC56618
Remote Similarity	0.6484	NPC324611
Remote Similarity	0.6481	NPC53144
Remote Similarity	0.6481	NPC200836
Remote Similarity	0.648	NPC470204
Remote Similarity	0.648	NPC25899
Remote Similarity	0.6479	NPC168911
Remote Similarity	0.6479	NPC131887
Remote Similarity	0.6477	NPC200214
Remote Similarity	0.6474	NPC288838
Remote Similarity	0.6471	NPC24864
Remote Similarity	0.6468	NPC314603
Remote Similarity	0.6468	NPC34508
Remote Similarity	0.6453	NPC68354
Remote Similarity	0.6453	NPC184964
Remote Similarity	0.6453	NPC326575
Remote Similarity	0.6447	NPC224632
Remote Similarity	0.6442	NPC74382
Remote Similarity	0.6442	NPC206251
Remote Similarity	0.6442	NPC46580
Remote Similarity	0.644	NPC201380
Remote Similarity	0.644	NPC179787
Remote Similarity	0.6438	NPC66699
Remote Similarity	0.6436	NPC60553
Remote Similarity	0.6435	NPC328318
Remote Similarity	0.6435	NPC328596
Remote Similarity	0.6432	NPC54988
Remote Similarity	0.6432	NPC227582
Remote Similarity	0.6429	NPC56765
Remote Similarity	0.6429	NPC293487
Remote Similarity	0.6425	NPC62510
Remote Similarity	0.6425	NPC188387
Remote Similarity	0.6425	NPC163421
Remote Similarity	0.6422	NPC477113
Remote Similarity	0.6421	NPC86288
Remote Similarity	0.6419	NPC60006
Remote Similarity	0.6411	NPC321708
Remote Similarity	0.6409	NPC287895

Drug Structure

NPD5828 OpenBabel08211708292D 30 33 0 0 0 0 0 0 0 0999 V2000 -0.1280 -2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9360 2.5743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 -0.0511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4712 0.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6551 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7770 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7281 1.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7891 3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 3.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 3.5878 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 2.6551 3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5211 3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 10 2 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 17 2 0 0 0 0 10 17 1 0 0 0 0 11 18 2 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 25 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 27 2 0 0 0 0 21 29 1 0 0 0 0 22 23 2 0 0 0 0 22 27 1 0 0 0 0 23 29 1 0 0 0 0 24 26 2 3 0 0 0 24 28 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006571
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	399.14
ALogP	0.9143
MLogP	3.55
XLogP	8.207
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	86.61
RO5 Violation	1