NPASS drugs

Drug Information

Drug ID:	NPD6306
Drug Name:	Jnj-42756493
Molecular Formula:	C25H30N6O2
Canonical SMILES:	COc1cc(OC)cc(c1)N(c1ccc2c(c1)nc(cn2)c1cnn(c1)C)CCNC(C)C
Standard InCHI:	InChI=1S/C25H30N6O2/c1-17(2)26-8-9-31(20-10-21(32-4)13-22(11-20)33-5)19-6-7-23-24(12-19)29-25(15-27-23)18-14-28-30(3)16-18/h6-7,10-17,26H,8-9H2,1-5H3
Standard InCHIKey:	OLAHOMJCDNXHFI-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6306

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	586
0.1-0.2	8462
0.2-0.3	4999
0.3-0.4	11138
0.4-0.5	3324
0.5-0.6	1801
0.6-0.7	535
0.7-0.8	45
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	0.7696	NPC167860
Intermediate Similarity	0.7696	NPC123976
Intermediate Similarity	0.7653	NPC232727
Intermediate Similarity	0.7606	NPC315957
Intermediate Similarity	0.7546	NPC285558
Intermediate Similarity	0.7523	NPC121772
Intermediate Similarity	0.75	NPC193267
Intermediate Similarity	0.75	NPC213530
Intermediate Similarity	0.7467	NPC314954
Intermediate Similarity	0.7434	NPC310118
Intermediate Similarity	0.7418	NPC194967
Intermediate Similarity	0.7371	NPC469554
Intermediate Similarity	0.7361	NPC176538
Intermediate Similarity	0.7339	NPC180504
Intermediate Similarity	0.733	NPC174758
Intermediate Similarity	0.733	NPC174672
Intermediate Similarity	0.7309	NPC26679
Intermediate Similarity	0.7296	NPC101543
Intermediate Similarity	0.7281	NPC19872
Intermediate Similarity	0.7273	NPC110151
Intermediate Similarity	0.7252	NPC185782
Intermediate Similarity	0.7212	NPC170114
Intermediate Similarity	0.7168	NPC470549
Intermediate Similarity	0.7164	NPC285635
Intermediate Similarity	0.7149	NPC475070
Intermediate Similarity	0.7143	NPC267928
Intermediate Similarity	0.7143	NPC101350
Intermediate Similarity	0.7137	NPC274982
Intermediate Similarity	0.713	NPC60621
Intermediate Similarity	0.7123	NPC329747
Intermediate Similarity	0.7104	NPC476138
Intermediate Similarity	0.7104	NPC245816
Intermediate Similarity	0.7101	NPC235685
Intermediate Similarity	0.7097	NPC13880
Intermediate Similarity	0.7095	NPC118776
Intermediate Similarity	0.7069	NPC122436
Intermediate Similarity	0.7061	NPC8022
Intermediate Similarity	0.7061	NPC470799
Intermediate Similarity	0.7054	NPC82548
Intermediate Similarity	0.7039	NPC476518
Intermediate Similarity	0.7035	NPC208284
Intermediate Similarity	0.7005	NPC14651
Intermediate Similarity	0.7005	NPC84853
Intermediate Similarity	0.7005	NPC258773
Intermediate Similarity	0.7005	NPC121658
Remote Similarity	0.6991	NPC92111
Remote Similarity	0.699	NPC1527
Remote Similarity	0.6987	NPC295228
Remote Similarity	0.6978	NPC287208
Remote Similarity	0.6959	NPC324149
Remote Similarity	0.6951	NPC223427
Remote Similarity	0.6951	NPC26543
Remote Similarity	0.6944	NPC76748
Remote Similarity	0.6934	NPC161887
Remote Similarity	0.6927	NPC307963
Remote Similarity	0.6923	NPC287437
Remote Similarity	0.6923	NPC187558
Remote Similarity	0.692	NPC470500
Remote Similarity	0.6916	NPC5145
Remote Similarity	0.6903	NPC475910
Remote Similarity	0.6898	NPC110741
Remote Similarity	0.6898	NPC296527
Remote Similarity	0.6891	NPC260434
Remote Similarity	0.689	NPC111624
Remote Similarity	0.6872	NPC99891
Remote Similarity	0.686	NPC11408
Remote Similarity	0.686	NPC30540
Remote Similarity	0.6853	NPC469594
Remote Similarity	0.6842	NPC11464
Remote Similarity	0.6833	NPC224928
Remote Similarity	0.6828	NPC476465
Remote Similarity	0.6826	NPC469592
Remote Similarity	0.6826	NPC162530
Remote Similarity	0.6826	NPC471080
Remote Similarity	0.6826	NPC476287
Remote Similarity	0.6824	NPC17565
Remote Similarity	0.6814	NPC323345
Remote Similarity	0.6814	NPC470164
Remote Similarity	0.6814	NPC472111
Remote Similarity	0.681	NPC304926
Remote Similarity	0.681	NPC476041
Remote Similarity	0.6803	NPC217554
Remote Similarity	0.68	NPC475774
Remote Similarity	0.6795	NPC174049
Remote Similarity	0.6791	NPC84478
Remote Similarity	0.6789	NPC134079
Remote Similarity	0.6787	NPC251090
Remote Similarity	0.6776	NPC219963
Remote Similarity	0.6776	NPC266551
Remote Similarity	0.6774	NPC63971
Remote Similarity	0.6774	NPC91868
Remote Similarity	0.677	NPC36229
Remote Similarity	0.677	NPC476581
Remote Similarity	0.677	NPC16452
Remote Similarity	0.6767	NPC148183
Remote Similarity	0.6767	NPC152768
Remote Similarity	0.6763	NPC141053
Remote Similarity	0.6751	NPC21638
Remote Similarity	0.675	NPC201508
Remote Similarity	0.6746	NPC53534
Remote Similarity	0.6741	NPC329793
Remote Similarity	0.6738	NPC305984
Remote Similarity	0.6727	NPC195268
Remote Similarity	0.6727	NPC133140
Remote Similarity	0.6726	NPC53144
Remote Similarity	0.6726	NPC200836
Remote Similarity	0.6725	NPC469589
Remote Similarity	0.6723	NPC227908
Remote Similarity	0.6721	NPC284141
Remote Similarity	0.6715	NPC177404
Remote Similarity	0.6713	NPC284678
Remote Similarity	0.6713	NPC62069
Remote Similarity	0.6712	NPC472193
Remote Similarity	0.671	NPC296482
Remote Similarity	0.671	NPC53069
Remote Similarity	0.671	NPC316981
Remote Similarity	0.671	NPC202768
Remote Similarity	0.6709	NPC473822
Remote Similarity	0.6709	NPC65277
Remote Similarity	0.6709	NPC473041
Remote Similarity	0.6697	NPC106937
Remote Similarity	0.6697	NPC226202
Remote Similarity	0.6696	NPC4071
Remote Similarity	0.6696	NPC476582
Remote Similarity	0.6696	NPC476578
Remote Similarity	0.6694	NPC477861
Remote Similarity	0.6682	NPC20249
Remote Similarity	0.6681	NPC266931
Remote Similarity	0.6667	NPC477019
Remote Similarity	0.6654	NPC152620
Remote Similarity	0.6653	NPC153467
Remote Similarity	0.6652	NPC72211
Remote Similarity	0.665	NPC26850
Remote Similarity	0.6638	NPC264176
Remote Similarity	0.6638	NPC313189
Remote Similarity	0.6637	NPC470586
Remote Similarity	0.6637	NPC31930
Remote Similarity	0.6636	NPC471593
Remote Similarity	0.6636	NPC96890
Remote Similarity	0.6626	NPC255800
Remote Similarity	0.6626	NPC96584
Remote Similarity	0.6624	NPC288349
Remote Similarity	0.6623	NPC471304
Remote Similarity	0.6623	NPC274291
Remote Similarity	0.6623	NPC264166
Remote Similarity	0.6623	NPC165349
Remote Similarity	0.6623	NPC329708
Remote Similarity	0.6623	NPC47059
Remote Similarity	0.6623	NPC118832
Remote Similarity	0.6622	NPC198673
Remote Similarity	0.6621	NPC206251
Remote Similarity	0.6621	NPC46580
Remote Similarity	0.6621	NPC74382
Remote Similarity	0.6612	NPC184225
Remote Similarity	0.661	NPC292958
Remote Similarity	0.6608	NPC295898
Remote Similarity	0.6607	NPC243834
Remote Similarity	0.6607	NPC70956
Remote Similarity	0.6594	NPC471736
Remote Similarity	0.6593	NPC234197
Remote Similarity	0.6582	NPC86078
Remote Similarity	0.6582	NPC323969
Remote Similarity	0.6582	NPC472099
Remote Similarity	0.6578	NPC168911
Remote Similarity	0.6569	NPC322482
Remote Similarity	0.6567	NPC96405
Remote Similarity	0.6567	NPC171409
Remote Similarity	0.6567	NPC112206
Remote Similarity	0.6567	NPC202605
Remote Similarity	0.6567	NPC94157
Remote Similarity	0.6562	NPC70259
Remote Similarity	0.656	NPC284559
Remote Similarity	0.6556	NPC187145
Remote Similarity	0.6552	NPC290689
Remote Similarity	0.6552	NPC85273
Remote Similarity	0.6549	NPC476167
Remote Similarity	0.6547	NPC289786
Remote Similarity	0.6543	NPC160666
Remote Similarity	0.6542	NPC471579
Remote Similarity	0.6538	NPC221100
Remote Similarity	0.6538	NPC234078
Remote Similarity	0.6538	NPC478074
Remote Similarity	0.6537	NPC308392
Remote Similarity	0.6532	NPC148889
Remote Similarity	0.6532	NPC81175
Remote Similarity	0.6529	NPC66777
Remote Similarity	0.6529	NPC471762
Remote Similarity	0.6527	NPC122463
Remote Similarity	0.6527	NPC280272
Remote Similarity	0.6525	NPC473513
Remote Similarity	0.6518	NPC205934
Remote Similarity	0.6518	NPC43787
Remote Similarity	0.6518	NPC131017
Remote Similarity	0.6516	NPC224327
Remote Similarity	0.6514	NPC176127
Remote Similarity	0.6513	NPC477533
Remote Similarity	0.6507	NPC162484
Remote Similarity	0.6507	NPC25899
Remote Similarity	0.6505	NPC26872
Remote Similarity	0.6505	NPC36168

Drug Structure

NPD6306 OpenBabel08211709092D 34 37 0 0 0 0 0 0 0 0999 V2000 -7.6449 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -3.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -1.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -2.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 -0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6449 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9128 -2.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 2.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3147 0.3364 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 -6.7788 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5109 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0468 -2.6636 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.3769 1.8364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 30 1 0 0 0 0 4 32 1 0 0 0 0 5 33 1 0 0 0 0 6 7 2 0 0 0 0 6 19 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 31 1 0 0 0 0 10 20 2 0 0 0 0 10 21 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 19 2 0 0 0 0 12 24 1 0 0 0 0 13 21 2 0 0 0 0 13 22 1 0 0 0 0 14 18 1 0 0 0 0 14 28 2 0 0 0 0 15 25 1 0 0 0 0 15 27 2 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 26 1 0 0 0 0 18 25 1 0 0 0 0 19 31 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 33 1 0 0 0 0 23 24 2 0 0 0 0 23 27 1 0 0 0 0 24 29 1 0 0 0 0 25 29 2 0 0 0 0 26 34 1 0 0 0 0 28 30 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	446.24
ALogP	-0.3199
MLogP	3.33
XLogP	3.096
HDA	6
HBD	1
Rotatable Bonds	14
TPSA	77.33
RO5 Violation	0