NPASS drugs

Drug Information

Drug ID:	NPD4613
Drug Name:	BTA-798
Molecular Formula:	C21H26N4O3
Canonical SMILES:	CCOc1noc2c1ccc(c2)OCCC1CCN(CC1)c1ccc(nn1)C
Standard InCHI:	InChI=1S/C21H26N4O3/c1-3-26-21-18-6-5-17(14-19(18)28-24-21)27-13-10-16-8-11-25(12-9-16)20-7-4-15(2)22-23-20/h4-7,14,16H,3,8-13H2,1-2H3
Standard InCHIKey:	DKSVBVKHUICELN-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4613

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	421
0.1-0.2	2797
0.2-0.3	9394
0.3-0.4	3380
0.4-0.5	9267
0.5-0.6	5367
0.6-0.7	261
0.7-0.8	3
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	0.7083	NPC471615
Intermediate Similarity	0.708	NPC234933
Intermediate Similarity	0.7056	NPC198160
Remote Similarity	0.6964	NPC1820
Remote Similarity	0.6917	NPC469439
Remote Similarity	0.6907	NPC116178
Remote Similarity	0.6883	NPC15987
Remote Similarity	0.6878	NPC217903
Remote Similarity	0.6878	NPC321166
Remote Similarity	0.6858	NPC114039
Remote Similarity	0.6858	NPC206109
Remote Similarity	0.6826	NPC241263
Remote Similarity	0.6805	NPC298436
Remote Similarity	0.6786	NPC119134
Remote Similarity	0.6721	NPC66777
Remote Similarity	0.668	NPC329830
Remote Similarity	0.6667	NPC97746
Remote Similarity	0.6653	NPC471762
Remote Similarity	0.6625	NPC264176
Remote Similarity	0.6617	NPC88923
Remote Similarity	0.6617	NPC315634
Remote Similarity	0.6617	NPC100734
Remote Similarity	0.6615	NPC107123
Remote Similarity	0.6611	NPC269367
Remote Similarity	0.6596	NPC288759
Remote Similarity	0.6591	NPC191489
Remote Similarity	0.6583	NPC146418
Remote Similarity	0.6568	NPC41216
Remote Similarity	0.6548	NPC329631
Remote Similarity	0.654	NPC301292
Remote Similarity	0.654	NPC313112
Remote Similarity	0.6535	NPC477587
Remote Similarity	0.6535	NPC477589
Remote Similarity	0.6532	NPC21638
Remote Similarity	0.6529	NPC30749
Remote Similarity	0.6525	NPC1608
Remote Similarity	0.6502	NPC16066
Remote Similarity	0.6488	NPC305542
Remote Similarity	0.6485	NPC212123
Remote Similarity	0.6484	NPC477586
Remote Similarity	0.6484	NPC477585
Remote Similarity	0.6484	NPC477588
Remote Similarity	0.6484	NPC477590
Remote Similarity	0.6478	NPC198503
Remote Similarity	0.6475	NPC62995
Remote Similarity	0.6473	NPC188400
Remote Similarity	0.6468	NPC217176
Remote Similarity	0.6454	NPC315822
Remote Similarity	0.6446	NPC295479
Remote Similarity	0.6446	NPC220241
Remote Similarity	0.6429	NPC284685
Remote Similarity	0.6423	NPC195120
Remote Similarity	0.6423	NPC87560
Remote Similarity	0.6416	NPC298320
Remote Similarity	0.6414	NPC157931
Remote Similarity	0.6414	NPC478078
Remote Similarity	0.6412	NPC134637
Remote Similarity	0.6412	NPC203373
Remote Similarity	0.6408	NPC152768
Remote Similarity	0.6408	NPC148183
Remote Similarity	0.64	NPC473449
Remote Similarity	0.6393	NPC268223
Remote Similarity	0.6392	NPC90875
Remote Similarity	0.6378	NPC233334
Remote Similarity	0.6357	NPC328928
Remote Similarity	0.6353	NPC473105
Remote Similarity	0.6349	NPC16249
Remote Similarity	0.6349	NPC140296
Remote Similarity	0.6343	NPC473833
Remote Similarity	0.6335	NPC299582
Remote Similarity	0.6326	NPC67401
Remote Similarity	0.6325	NPC471825
Remote Similarity	0.6322	NPC124313
Remote Similarity	0.6316	NPC327005
Remote Similarity	0.6316	NPC169402
Remote Similarity	0.6309	NPC469390
Remote Similarity	0.6308	NPC207283
Remote Similarity	0.6308	NPC84164
Remote Similarity	0.6305	NPC323969
Remote Similarity	0.6305	NPC157983
Remote Similarity	0.6305	NPC472099
Remote Similarity	0.6305	NPC118154
Remote Similarity	0.6301	NPC116238
Remote Similarity	0.6295	NPC122436
Remote Similarity	0.6293	NPC168922
Remote Similarity	0.6292	NPC317572
Remote Similarity	0.6292	NPC469440
Remote Similarity	0.629	NPC134702
Remote Similarity	0.629	NPC182853
Remote Similarity	0.6286	NPC310211
Remote Similarity	0.6286	NPC308137
Remote Similarity	0.6285	NPC187145
Remote Similarity	0.6275	NPC470001
Remote Similarity	0.6275	NPC470002
Remote Similarity	0.627	NPC474366
Remote Similarity	0.626	NPC236668
Remote Similarity	0.6255	NPC303374
Remote Similarity	0.6255	NPC53255
Remote Similarity	0.6255	NPC166722
Remote Similarity	0.6255	NPC326930
Remote Similarity	0.6255	NPC101350
Remote Similarity	0.6255	NPC85879
Remote Similarity	0.6255	NPC475301
Remote Similarity	0.625	NPC476429
Remote Similarity	0.6245	NPC218303
Remote Similarity	0.624	NPC150239
Remote Similarity	0.624	NPC473187
Remote Similarity	0.6236	NPC471978
Remote Similarity	0.6235	NPC24019
Remote Similarity	0.6235	NPC148391
Remote Similarity	0.6235	NPC176113
Remote Similarity	0.6235	NPC146976
Remote Similarity	0.6231	NPC13603
Remote Similarity	0.6231	NPC472589
Remote Similarity	0.623	NPC322482
Remote Similarity	0.6227	NPC471979
Remote Similarity	0.6225	NPC131885
Remote Similarity	0.6221	NPC15406
Remote Similarity	0.622	NPC257851
Remote Similarity	0.622	NPC472098
Remote Similarity	0.622	NPC13249
Remote Similarity	0.6217	NPC471015
Remote Similarity	0.6216	NPC470022
Remote Similarity	0.6216	NPC235685
Remote Similarity	0.6215	NPC118189
Remote Similarity	0.6213	NPC473004
Remote Similarity	0.621	NPC274982
Remote Similarity	0.6209	NPC471303
Remote Similarity	0.6207	NPC61350
Remote Similarity	0.6203	NPC302807
Remote Similarity	0.6203	NPC183537
Remote Similarity	0.6202	NPC34770
Remote Similarity	0.6198	NPC471013
Remote Similarity	0.6198	NPC180668
Remote Similarity	0.6198	NPC148896
Remote Similarity	0.6197	NPC45389
Remote Similarity	0.619	NPC220851
Remote Similarity	0.6184	NPC9475
Remote Similarity	0.6183	NPC166712
Remote Similarity	0.6178	NPC108342
Remote Similarity	0.6175	NPC264400
Remote Similarity	0.6175	NPC54066
Remote Similarity	0.6175	NPC174760
Remote Similarity	0.6174	NPC72715
Remote Similarity	0.6171	NPC120513
Remote Similarity	0.6171	NPC318068
Remote Similarity	0.6165	NPC10904
Remote Similarity	0.616	NPC46561
Remote Similarity	0.616	NPC247803
Remote Similarity	0.616	NPC198401
Remote Similarity	0.616	NPC473041
Remote Similarity	0.6159	NPC473639
Remote Similarity	0.6157	NPC472588
Remote Similarity	0.6154	NPC189903
Remote Similarity	0.6154	NPC182907
Remote Similarity	0.6151	NPC76478
Remote Similarity	0.6151	NPC324619
Remote Similarity	0.6151	NPC475315
Remote Similarity	0.615	NPC471648
Remote Similarity	0.6142	NPC26881
Remote Similarity	0.6142	NPC77878
Remote Similarity	0.614	NPC215837
Remote Similarity	0.6138	NPC14390
Remote Similarity	0.6138	NPC470020
Remote Similarity	0.6134	NPC194967
Remote Similarity	0.6129	NPC473006
Remote Similarity	0.6129	NPC114468
Remote Similarity	0.6128	NPC63971
Remote Similarity	0.6128	NPC91868
Remote Similarity	0.6126	NPC210434
Remote Similarity	0.6125	NPC129897
Remote Similarity	0.612	NPC305984
Remote Similarity	0.6118	NPC476436
Remote Similarity	0.6117	NPC230683
Remote Similarity	0.6116	NPC295898
Remote Similarity	0.6113	NPC475533
Remote Similarity	0.6113	NPC58209
Remote Similarity	0.6113	NPC220337
Remote Similarity	0.6111	NPC477901
Remote Similarity	0.6111	NPC128115
Remote Similarity	0.6111	NPC478083
Remote Similarity	0.6109	NPC91125
Remote Similarity	0.6107	NPC472111
Remote Similarity	0.6105	NPC51854
Remote Similarity	0.6104	NPC2905
Remote Similarity	0.6102	NPC475411
Remote Similarity	0.6102	NPC314633
Remote Similarity	0.6102	NPC205372
Remote Similarity	0.6092	NPC230313
Remote Similarity	0.6092	NPC6786
Remote Similarity	0.6087	NPC7560
Remote Similarity	0.6085	NPC476999
Remote Similarity	0.6085	NPC260434
Remote Similarity	0.6085	NPC201508
Remote Similarity	0.6084	NPC148889
Remote Similarity	0.6082	NPC249583
Remote Similarity	0.6082	NPC243850
Remote Similarity	0.6078	NPC477900
Remote Similarity	0.6078	NPC477899
Remote Similarity	0.6076	NPC56170

Drug Structure

NPD4613 OpenBabel08211705262D 28 31 0 0 0 0 0 0 0 0999 V2000 -4.0267 0.4817 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8682 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0485 0.2738 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8060 4.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5380 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6720 3.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6581 1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2701 2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4013 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0021 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1361 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9945 -0.1045 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 2.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3794 1.0169 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9400 2.9781 0.0000 O 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 1 3 1 0 0 0 0 2 15 1 0 0 0 0 3 26 1 0 0 0 0 4 7 2 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 20 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 16 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 25 1 0 0 0 0 12 25 1 0 0 0 0 13 27 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 17 27 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005499
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	382.20
ALogP	-0.7922
MLogP	3
XLogP	4.441
HDA	3
HBD	0
Rotatable Bonds	9
TPSA	73.51
RO5 Violation	0