NPASS drugs

Drug Information

Drug ID:	NPD7081
Drug Name:
Molecular Formula:	C28H35N7O2
Canonical SMILES:	CCc1cccc(c1N=C(N1Cc2c(C1)[nH]nc2N=C(c1ccc(cc1)N1CCN(CC1)C)O)O)CC
Standard InCHI:	InChI=1S/C28H35N7O2/c1-4-19-7-6-8-20(5-2)25(19)29-28(37)35-17-23-24(18-35)31-32-26(23)30-27(36)21-9-11-22(12-10-21)34-15-13-33(3)14-16-34/h6-12H,4-5,13-18H2,1-3H3,(H,29,37)(H2,30,31,32,36)
Standard InCHIKey:	OBWNXGOQPLDDPS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7081

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	398
0.1-0.2	2758
0.2-0.3	10092
0.3-0.4	12578
0.4-0.5	2568
0.5-0.6	1937
0.6-0.7	557
0.7-0.8	2
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	0.7094	NPC472193
Intermediate Similarity	0.7	NPC476118
Remote Similarity	0.6961	NPC195314
Remote Similarity	0.6935	NPC472294
Remote Similarity	0.6898	NPC183407
Remote Similarity	0.6891	NPC317430
Remote Similarity	0.6854	NPC476116
Remote Similarity	0.6837	NPC189812
Remote Similarity	0.6837	NPC329688
Remote Similarity	0.6833	NPC130570
Remote Similarity	0.6822	NPC475422
Remote Similarity	0.6816	NPC473189
Remote Similarity	0.6816	NPC15102
Remote Similarity	0.6814	NPC180504
Remote Similarity	0.6812	NPC232130
Remote Similarity	0.6771	NPC16667
Remote Similarity	0.6737	NPC141353
Remote Similarity	0.6735	NPC158129
Remote Similarity	0.6729	NPC87755
Remote Similarity	0.6729	NPC314957
Remote Similarity	0.6716	NPC19679
Remote Similarity	0.6701	NPC34508
Remote Similarity	0.6701	NPC472123
Remote Similarity	0.6701	NPC471294
Remote Similarity	0.6696	NPC2497
Remote Similarity	0.6684	NPC280548
Remote Similarity	0.6683	NPC190007
Remote Similarity	0.6682	NPC473362
Remote Similarity	0.6682	NPC166492
Remote Similarity	0.6667	NPC475070
Remote Similarity	0.6667	NPC67056
Remote Similarity	0.665	NPC94943
Remote Similarity	0.665	NPC88363
Remote Similarity	0.6637	NPC162748
Remote Similarity	0.6635	NPC249040
Remote Similarity	0.6633	NPC56618
Remote Similarity	0.66	NPC59269
Remote Similarity	0.6597	NPC38736
Remote Similarity	0.6587	NPC473178
Remote Similarity	0.6584	NPC314394
Remote Similarity	0.6584	NPC477891
Remote Similarity	0.6578	NPC98371
Remote Similarity	0.6578	NPC313884
Remote Similarity	0.6567	NPC270009
Remote Similarity	0.6562	NPC285469
Remote Similarity	0.6561	NPC304926
Remote Similarity	0.6561	NPC476041
Remote Similarity	0.6553	NPC246700
Remote Similarity	0.6553	NPC46413
Remote Similarity	0.6552	NPC212535
Remote Similarity	0.6552	NPC139291
Remote Similarity	0.6552	NPC472108
Remote Similarity	0.655	NPC134586
Remote Similarity	0.6545	NPC250835
Remote Similarity	0.6533	NPC259545
Remote Similarity	0.6533	NPC208060
Remote Similarity	0.6531	NPC470508
Remote Similarity	0.653	NPC294620
Remote Similarity	0.6522	NPC95783
Remote Similarity	0.652	NPC6215
Remote Similarity	0.6519	NPC184437
Remote Similarity	0.6517	NPC211997
Remote Similarity	0.651	NPC207726
Remote Similarity	0.6502	NPC192270
Remote Similarity	0.65	NPC471579
Remote Similarity	0.65	NPC471080
Remote Similarity	0.65	NPC469592
Remote Similarity	0.6495	NPC475990
Remote Similarity	0.6495	NPC474880
Remote Similarity	0.6495	NPC221786
Remote Similarity	0.6489	NPC220851
Remote Similarity	0.6485	NPC232340
Remote Similarity	0.6485	NPC472443
Remote Similarity	0.648	NPC159319
Remote Similarity	0.6476	NPC133366
Remote Similarity	0.6476	NPC103687
Remote Similarity	0.6476	NPC132631
Remote Similarity	0.6474	NPC124005
Remote Similarity	0.6474	NPC288445
Remote Similarity	0.6473	NPC132642
Remote Similarity	0.6471	NPC472444
Remote Similarity	0.6471	NPC477890
Remote Similarity	0.6471	NPC48938
Remote Similarity	0.6468	NPC288785
Remote Similarity	0.6465	NPC63751
Remote Similarity	0.6462	NPC229173
Remote Similarity	0.6462	NPC131718
Remote Similarity	0.6462	NPC265576
Remote Similarity	0.6459	NPC324149
Remote Similarity	0.6457	NPC473310
Remote Similarity	0.6456	NPC474707
Remote Similarity	0.6447	NPC470126
Remote Similarity	0.6444	NPC474896
Remote Similarity	0.6442	NPC106833
Remote Similarity	0.6442	NPC469497
Remote Similarity	0.6438	NPC126066
Remote Similarity	0.6436	NPC326575
Remote Similarity	0.6432	NPC32200
Remote Similarity	0.6429	NPC474177
Remote Similarity	0.6425	NPC473177
Remote Similarity	0.6425	NPC282247
Remote Similarity	0.6422	NPC144114
Remote Similarity	0.6422	NPC475910
Remote Similarity	0.6419	NPC33949
Remote Similarity	0.6419	NPC253580
Remote Similarity	0.6416	NPC31097
Remote Similarity	0.6415	NPC70956
Remote Similarity	0.6415	NPC243834
Remote Similarity	0.6415	NPC153042
Remote Similarity	0.6414	NPC160105
Remote Similarity	0.641	NPC135141
Remote Similarity	0.641	NPC92796
Remote Similarity	0.6406	NPC471191
Remote Similarity	0.6404	NPC72980
Remote Similarity	0.6402	NPC303820
Remote Similarity	0.6402	NPC329747
Remote Similarity	0.6402	NPC205254
Remote Similarity	0.6402	NPC23420
Remote Similarity	0.6402	NPC106771
Remote Similarity	0.64	NPC476688
Remote Similarity	0.64	NPC272174
Remote Similarity	0.64	NPC105758
Remote Similarity	0.64	NPC476686
Remote Similarity	0.6396	NPC32028
Remote Similarity	0.6394	NPC173028
Remote Similarity	0.6394	NPC213629
Remote Similarity	0.6394	NPC128751
Remote Similarity	0.6394	NPC175474
Remote Similarity	0.6394	NPC65215
Remote Similarity	0.6392	NPC477889
Remote Similarity	0.6392	NPC184476
Remote Similarity	0.639	NPC472109
Remote Similarity	0.639	NPC472110
Remote Similarity	0.6389	NPC223427
Remote Similarity	0.6389	NPC226662
Remote Similarity	0.6387	NPC37548
Remote Similarity	0.6387	NPC187951
Remote Similarity	0.6384	NPC469594
Remote Similarity	0.6383	NPC477861
Remote Similarity	0.6382	NPC278874
Remote Similarity	0.6381	NPC99666
Remote Similarity	0.638	NPC471603
Remote Similarity	0.638	NPC94157
Remote Similarity	0.6376	NPC471155
Remote Similarity	0.6373	NPC73952
Remote Similarity	0.6373	NPC469765
Remote Similarity	0.6373	NPC469786
Remote Similarity	0.6373	NPC469763
Remote Similarity	0.6373	NPC25008
Remote Similarity	0.6373	NPC259644
Remote Similarity	0.6373	NPC91179
Remote Similarity	0.6373	NPC469760
Remote Similarity	0.6372	NPC94211
Remote Similarity	0.6372	NPC471506
Remote Similarity	0.6372	NPC475935
Remote Similarity	0.6372	NPC52909
Remote Similarity	0.6368	NPC129042
Remote Similarity	0.6368	NPC474409
Remote Similarity	0.6368	NPC330009
Remote Similarity	0.6368	NPC469928
Remote Similarity	0.6364	NPC476451
Remote Similarity	0.6364	NPC329858
Remote Similarity	0.6364	NPC5145
Remote Similarity	0.6364	NPC469501
Remote Similarity	0.6364	NPC469470
Remote Similarity	0.6359	NPC129721
Remote Similarity	0.6351	NPC31700
Remote Similarity	0.6351	NPC478074
Remote Similarity	0.6347	NPC477111
Remote Similarity	0.6347	NPC270241
Remote Similarity	0.6346	NPC317030
Remote Similarity	0.6346	NPC204565
Remote Similarity	0.6345	NPC47298
Remote Similarity	0.6345	NPC315214
Remote Similarity	0.6343	NPC291535
Remote Similarity	0.6343	NPC475112
Remote Similarity	0.6343	NPC475085
Remote Similarity	0.634	NPC80597
Remote Similarity	0.634	NPC211572
Remote Similarity	0.634	NPC212376
Remote Similarity	0.634	NPC75540
Remote Similarity	0.634	NPC70922
Remote Similarity	0.6338	NPC77555
Remote Similarity	0.6337	NPC472586
Remote Similarity	0.6332	NPC49217
Remote Similarity	0.6332	NPC49954
Remote Similarity	0.6332	NPC474561
Remote Similarity	0.633	NPC475288
Remote Similarity	0.633	NPC225400
Remote Similarity	0.6329	NPC39092
Remote Similarity	0.6326	NPC329793
Remote Similarity	0.6324	NPC219336
Remote Similarity	0.6318	NPC469589
Remote Similarity	0.6316	NPC264589
Remote Similarity	0.6316	NPC204141
Remote Similarity	0.6313	NPC311276
Remote Similarity	0.6313	NPC271734
Remote Similarity	0.6313	NPC102423
Remote Similarity	0.6313	NPC194640
Remote Similarity	0.6313	NPC472587

Drug Structure

NPD7081 OpenBabel08211711362D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.4863 -1.3383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3388 5.0231 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0880 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6942 -0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5298 4.4353 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 1.9563 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7579 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2220 -1.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3560 -3.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3560 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 -2.5532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -0.8259 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7976 0.3765 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 0.7431 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 -0.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6239 -1.0532 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3803 0.0401 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7111 0.7832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2938 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 0.4468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1598 -0.0532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 1.6492 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1893 1.4413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2220 -2.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.4900 -1.5532 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9021 -0.6180 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0259 1.4468 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3669 -2.2653 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8044 2.5628 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8919 1.9468 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3179 -2.5743 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 33 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 7 19 1 0 0 0 0 8 20 2 0 0 0 0 9 11 1 0 0 0 0 9 21 2 0 0 0 0 10 12 2 0 0 0 0 10 21 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 16 34 1 0 0 0 0 17 23 1 0 0 0 0 17 35 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 20 25 1 0 0 0 0 21 27 1 0 0 0 0 22 34 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 31 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 32 2 0 0 0 0 27 30 2 3 0 0 0 27 36 1 0 0 0 0 28 29 2 3 0 0 0 28 35 1 0 0 0 0 28 37 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 36 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC005484
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11249084
ChEBI
CAS Number

Drug Properties

Molecular Weight	501.29
ALogP	0.2356
MLogP	3.55
XLogP	6.116
HDA	9
HBD	3
Rotatable Bonds	12
TPSA	103.58
RO5 Violation	1