NPASS drugs

Drug Information

Drug ID:	NPD5051
Drug Name:	JNJ-26483327
Molecular Formula:	C22H25BrN4O2
Canonical SMILES:	COc1cc2ncnc3c2cc1OCCCCCN(Cc1c(N3)cc(Br)cc1)C
Standard InCHI:	InChI=1S/C22H25BrN4O2/c1-27-8-4-3-5-9-29-21-11-17-19(12-20(21)28-2)24-14-25-22(17)26-18-10-16(23)7-6-15(18)13-27/h6-7,10-12,14H,3-5,8-9,13H2,1-2H3,(H,24,25,26)
Standard InCHIKey:	JXDYOSVKVSQGJM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5051

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	624
0.1-0.2	6786
0.2-0.3	6549
0.3-0.4	9771
0.4-0.5	4568
0.5-0.6	2060
0.6-0.7	500
0.7-0.8	31
0.8-0.85	0
0.85-0.9	1
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
High Similarity	0.8584	NPC56271
Intermediate Similarity	0.7333	NPC115595
Intermediate Similarity	0.7328	NPC162530
Intermediate Similarity	0.728	NPC472066
Intermediate Similarity	0.728	NPC472067
Intermediate Similarity	0.728	NPC472031
Intermediate Similarity	0.7205	NPC16452
Intermediate Similarity	0.7205	NPC476581
Intermediate Similarity	0.7205	NPC36229
Intermediate Similarity	0.72	NPC472068
Intermediate Similarity	0.7175	NPC133140
Intermediate Similarity	0.7175	NPC195268
Intermediate Similarity	0.7137	NPC316981
Intermediate Similarity	0.7137	NPC476578
Intermediate Similarity	0.7137	NPC4071
Intermediate Similarity	0.7137	NPC476582
Intermediate Similarity	0.7126	NPC30540
Intermediate Similarity	0.7125	NPC130570
Intermediate Similarity	0.7106	NPC266931
Intermediate Similarity	0.7105	NPC315957
Intermediate Similarity	0.7089	NPC473513
Intermediate Similarity	0.7083	NPC312872
Intermediate Similarity	0.7074	NPC31930
Intermediate Similarity	0.7059	NPC173080
Intermediate Similarity	0.7056	NPC285558
Intermediate Similarity	0.7051	NPC290689
Intermediate Similarity	0.7043	NPC135887
Intermediate Similarity	0.7043	NPC199277
Intermediate Similarity	0.7031	NPC234197
Intermediate Similarity	0.7029	NPC308906
Intermediate Similarity	0.702	NPC160666
Intermediate Similarity	0.7013	NPC162484
Remote Similarity	0.6992	NPC53069
Remote Similarity	0.6992	NPC112206
Remote Similarity	0.6992	NPC296482
Remote Similarity	0.6992	NPC202605
Remote Similarity	0.6992	NPC202768
Remote Similarity	0.6983	NPC211416
Remote Similarity	0.6957	NPC329747
Remote Similarity	0.6957	NPC477019
Remote Similarity	0.6951	NPC204385
Remote Similarity	0.6942	NPC280272
Remote Similarity	0.6923	NPC313189
Remote Similarity	0.6908	NPC295228
Remote Similarity	0.6899	NPC303374
Remote Similarity	0.6898	NPC187145
Remote Similarity	0.6894	NPC476465
Remote Similarity	0.6891	NPC477610
Remote Similarity	0.6853	NPC232727
Remote Similarity	0.6849	NPC96405
Remote Similarity	0.6849	NPC171409
Remote Similarity	0.6847	NPC144114
Remote Similarity	0.6835	NPC167860
Remote Similarity	0.6835	NPC123976
Remote Similarity	0.6828	NPC92111
Remote Similarity	0.6822	NPC475910
Remote Similarity	0.6812	NPC131017
Remote Similarity	0.681	NPC176538
Remote Similarity	0.681	NPC329793
Remote Similarity	0.6807	NPC208284
Remote Similarity	0.6807	NPC246518
Remote Similarity	0.6797	NPC72211
Remote Similarity	0.6793	NPC201697
Remote Similarity	0.6784	NPC76748
Remote Similarity	0.678	NPC135549
Remote Similarity	0.6778	NPC128084
Remote Similarity	0.6777	NPC473822
Remote Similarity	0.6777	NPC100079
Remote Similarity	0.6777	NPC23614
Remote Similarity	0.6771	NPC206201
Remote Similarity	0.6769	NPC307963
Remote Similarity	0.6766	NPC77101
Remote Similarity	0.6763	NPC170114
Remote Similarity	0.675	NPC469592
Remote Similarity	0.675	NPC149471
Remote Similarity	0.675	NPC271215
Remote Similarity	0.675	NPC471080
Remote Similarity	0.6749	NPC193267
Remote Similarity	0.6749	NPC250178
Remote Similarity	0.6749	NPC213530
Remote Similarity	0.6745	NPC477795
Remote Similarity	0.6745	NPC477796
Remote Similarity	0.6745	NPC477805
Remote Similarity	0.6745	NPC477806
Remote Similarity	0.6744	NPC51854
Remote Similarity	0.674	NPC296527
Remote Similarity	0.6734	NPC471762
Remote Similarity	0.6723	NPC223427
Remote Similarity	0.6722	NPC470549
Remote Similarity	0.6722	NPC235076
Remote Similarity	0.6711	NPC84478
Remote Similarity	0.671	NPC70259
Remote Similarity	0.671	NPC251090
Remote Similarity	0.6708	NPC48353
Remote Similarity	0.6708	NPC251160
Remote Similarity	0.6705	NPC9729
Remote Similarity	0.6695	NPC471304
Remote Similarity	0.6695	NPC287437
Remote Similarity	0.6695	NPC188420
Remote Similarity	0.6694	NPC157931
Remote Similarity	0.6682	NPC258773
Remote Similarity	0.668	NPC46451
Remote Similarity	0.668	NPC292958
Remote Similarity	0.668	NPC201508
Remote Similarity	0.668	NPC473183
Remote Similarity	0.6667	NPC476121
Remote Similarity	0.6667	NPC66777
Remote Similarity	0.6667	NPC121772
Remote Similarity	0.6667	NPC176127
Remote Similarity	0.6667	NPC205934
Remote Similarity	0.6667	NPC472111
Remote Similarity	0.6667	NPC43787
Remote Similarity	0.6653	NPC469589
Remote Similarity	0.6639	NPC469594
Remote Similarity	0.6639	NPC477609
Remote Similarity	0.6639	NPC193777
Remote Similarity	0.6638	NPC222018
Remote Similarity	0.6638	NPC267423
Remote Similarity	0.6636	NPC164664
Remote Similarity	0.6629	NPC216369
Remote Similarity	0.6627	NPC96584
Remote Similarity	0.6627	NPC255800
Remote Similarity	0.6626	NPC17305
Remote Similarity	0.6623	NPC66083
Remote Similarity	0.6622	NPC477891
Remote Similarity	0.6614	NPC475253
Remote Similarity	0.6612	NPC478074
Remote Similarity	0.6612	NPC236668
Remote Similarity	0.6611	NPC18348
Remote Similarity	0.661	NPC475112
Remote Similarity	0.661	NPC291535
Remote Similarity	0.661	NPC475085
Remote Similarity	0.6601	NPC473184
Remote Similarity	0.66	NPC477607
Remote Similarity	0.66	NPC477608
Remote Similarity	0.6597	NPC323345
Remote Similarity	0.6597	NPC470164
Remote Similarity	0.6597	NPC476106
Remote Similarity	0.6595	NPC326634
Remote Similarity	0.6585	NPC472099
Remote Similarity	0.6585	NPC477533
Remote Similarity	0.6584	NPC146976
Remote Similarity	0.6583	NPC174758
Remote Similarity	0.6577	NPC208060
Remote Similarity	0.6577	NPC270515
Remote Similarity	0.6574	NPC26850
Remote Similarity	0.6571	NPC96321
Remote Similarity	0.6571	NPC473041
Remote Similarity	0.657	NPC471603
Remote Similarity	0.6568	NPC476044
Remote Similarity	0.6567	NPC13880
Remote Similarity	0.6562	NPC41501
Remote Similarity	0.6556	NPC219664
Remote Similarity	0.6556	NPC113369
Remote Similarity	0.6556	NPC11464
Remote Similarity	0.6555	NPC274291
Remote Similarity	0.6555	NPC118832
Remote Similarity	0.6555	NPC47059
Remote Similarity	0.6555	NPC264166
Remote Similarity	0.6555	NPC329708
Remote Similarity	0.6555	NPC165349
Remote Similarity	0.655	NPC316756
Remote Similarity	0.6545	NPC17565
Remote Similarity	0.6542	NPC82548
Remote Similarity	0.6538	NPC70956
Remote Similarity	0.6538	NPC243834
Remote Similarity	0.6532	NPC118121
Remote Similarity	0.6532	NPC476688
Remote Similarity	0.6532	NPC105758
Remote Similarity	0.6532	NPC476686
Remote Similarity	0.6529	NPC242923
Remote Similarity	0.6527	NPC476124
Remote Similarity	0.6525	NPC11017
Remote Similarity	0.6522	NPC469554
Remote Similarity	0.6522	NPC230805
Remote Similarity	0.6522	NPC472289
Remote Similarity	0.652	NPC132631
Remote Similarity	0.652	NPC60006
Remote Similarity	0.652	NPC103687
Remote Similarity	0.652	NPC214980
Remote Similarity	0.6518	NPC174049
Remote Similarity	0.6516	NPC278874
Remote Similarity	0.6512	NPC39092
Remote Similarity	0.651	NPC272549
Remote Similarity	0.6509	NPC99666
Remote Similarity	0.6504	NPC204446
Remote Similarity	0.6502	NPC203168
Remote Similarity	0.6502	NPC264176
Remote Similarity	0.6502	NPC26679
Remote Similarity	0.6502	NPC472098
Remote Similarity	0.6496	NPC180504
Remote Similarity	0.6496	NPC194967
Remote Similarity	0.6494	NPC473185
Remote Similarity	0.6494	NPC110151
Remote Similarity	0.6492	NPC310118
Remote Similarity	0.6492	NPC60621
Remote Similarity	0.6489	NPC283152
Remote Similarity	0.6485	NPC470930
Remote Similarity	0.6485	NPC475070
Remote Similarity	0.6473	NPC470931

Drug Structure

NPD5051 OpenBabel08211706322D 30 33 0 0 0 0 0 0 0 0999 V2000 1.8694 -3.0134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7551 0.9382 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4955 -3.5682 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6528 -3.0810 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3385 -3.0815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3316 -1.0896 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 -0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2726 -3.3808 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3391 -2.1089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5384 0.6868 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 -0.2051 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9474 0.9174 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7924 -1.7780 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.9759 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3641 -0.9890 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5059 0.5861 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5406 0.6846 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9675 -0.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 1.1397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2471 0.1850 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8614 -0.5060 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5728 0.7867 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0770 1.3741 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8748 1.8055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.5224 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 0.9953 -2.7298 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2185 0.1263 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0630 -1.4576 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4587 -0.7963 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 28 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 8 27 1 0 0 0 0 9 29 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 2 0 0 0 0 11 21 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 1 0 0 0 0 13 27 1 0 0 0 0 14 24 2 0 0 0 0 14 25 1 0 0 0 0 15 18 2 0 0 0 0 16 23 1 0 0 0 0 17 19 1 0 0 0 0 17 22 1 0 0 0 0 18 26 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 26 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB000578
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	456.12
ALogP	-0.4512
MLogP	3.11
XLogP	4.03
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	59.51
RO5 Violation	0