NPASS drugs

Drug Information

Drug ID:	NPD6575
Drug Name:
Molecular Formula:	C26H29N5O3
Canonical SMILES:	OC1=NC2=Nc3c(CN2C1)cc(cc3)/C(=N/OCC(=O)N(C1CCCCC1)C)/c1ccccc1
Standard InCHI:	InChI=1S/C26H29N5O3/c1-30(21-10-6-3-7-11-21)24(33)17-34-29-25(18-8-4-2-5-9-18)19-12-13-22-20(14-19)15-31-16-23(32)28-26(31)27-22/h2,4-5,8-9,12-14,21H,3,6-7,10-11,15-17H2,1H3,(H,27,28,32)/b29-25+
Standard InCHIKey:	VHDUUXNHZLBGHQ-XLVZBRSZSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6575

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	144
0.1-0.2	1627
0.2-0.3	10819
0.3-0.4	12855
0.4-0.5	3480
0.5-0.6	1757
0.6-0.7	200
0.7-0.8	8
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	0.7153	NPC288232
Intermediate Similarity	0.7114	NPC328683
Intermediate Similarity	0.7114	NPC283130
Intermediate Similarity	0.7055	NPC192209
Intermediate Similarity	0.703	NPC117032
Intermediate Similarity	0.7025	NPC83214
Intermediate Similarity	0.7014	NPC187036
Intermediate Similarity	0.7006	NPC84317
Remote Similarity	0.6964	NPC104345
Remote Similarity	0.6933	NPC324445
Remote Similarity	0.6897	NPC296163
Remote Similarity	0.689	NPC254798
Remote Similarity	0.6839	NPC9856
Remote Similarity	0.6835	NPC300299
Remote Similarity	0.6824	NPC313449
Remote Similarity	0.6824	NPC154478
Remote Similarity	0.6783	NPC164802
Remote Similarity	0.6752	NPC207428
Remote Similarity	0.6739	NPC471196
Remote Similarity	0.6739	NPC471195
Remote Similarity	0.6728	NPC186284
Remote Similarity	0.6728	NPC22082
Remote Similarity	0.671	NPC476950
Remote Similarity	0.671	NPC478079
Remote Similarity	0.6667	NPC243162
Remote Similarity	0.6626	NPC2823
Remote Similarity	0.6624	NPC226662
Remote Similarity	0.659	NPC68650
Remote Similarity	0.6588	NPC471132
Remote Similarity	0.6579	NPC316582
Remote Similarity	0.6562	NPC184437
Remote Similarity	0.6556	NPC264580
Remote Similarity	0.6556	NPC220698
Remote Similarity	0.6552	NPC476231
Remote Similarity	0.6541	NPC325479
Remote Similarity	0.6514	NPC113056
Remote Similarity	0.6514	NPC138293
Remote Similarity	0.6512	NPC94167
Remote Similarity	0.6512	NPC172937
Remote Similarity	0.6485	NPC238499
Remote Similarity	0.6481	NPC325599
Remote Similarity	0.6479	NPC329375
Remote Similarity	0.6477	NPC471130
Remote Similarity	0.6467	NPC116519
Remote Similarity	0.6463	NPC207554
Remote Similarity	0.6458	NPC106118
Remote Similarity	0.6457	NPC191863
Remote Similarity	0.6457	NPC133470
Remote Similarity	0.6457	NPC289776
Remote Similarity	0.6446	NPC277157
Remote Similarity	0.6443	NPC314141
Remote Similarity	0.644	NPC471199
Remote Similarity	0.6432	NPC307396
Remote Similarity	0.6429	NPC469735
Remote Similarity	0.6425	NPC355
Remote Similarity	0.6424	NPC471574
Remote Similarity	0.642	NPC271734
Remote Similarity	0.6416	NPC477157
Remote Similarity	0.6416	NPC477156
Remote Similarity	0.6402	NPC469560
Remote Similarity	0.6395	NPC295021
Remote Similarity	0.6391	NPC469740
Remote Similarity	0.6378	NPC470003
Remote Similarity	0.6374	NPC66936
Remote Similarity	0.6364	NPC130251
Remote Similarity	0.6364	NPC88970
Remote Similarity	0.6358	NPC38736
Remote Similarity	0.6354	NPC248862
Remote Similarity	0.6341	NPC122553
Remote Similarity	0.634	NPC228515
Remote Similarity	0.6327	NPC295548
Remote Similarity	0.6325	NPC301760
Remote Similarity	0.6322	NPC51054
Remote Similarity	0.6313	NPC471155
Remote Similarity	0.631	NPC136002
Remote Similarity	0.6302	NPC472540
Remote Similarity	0.6302	NPC470787
Remote Similarity	0.6302	NPC472539
Remote Similarity	0.6294	NPC212799
Remote Similarity	0.6284	NPC28848
Remote Similarity	0.6284	NPC14325
Remote Similarity	0.6284	NPC14849
Remote Similarity	0.6281	NPC270241
Remote Similarity	0.6279	NPC206592
Remote Similarity	0.6269	NPC472542
Remote Similarity	0.6269	NPC472541
Remote Similarity	0.6264	NPC473297
Remote Similarity	0.6263	NPC129909
Remote Similarity	0.6263	NPC225400
Remote Similarity	0.6263	NPC276430
Remote Similarity	0.6258	NPC313352
Remote Similarity	0.6257	NPC321617
Remote Similarity	0.6257	NPC109787
Remote Similarity	0.6257	NPC300631
Remote Similarity	0.6257	NPC49217
Remote Similarity	0.625	NPC182057
Remote Similarity	0.625	NPC131450
Remote Similarity	0.625	NPC147298
Remote Similarity	0.625	NPC474041
Remote Similarity	0.625	NPC469537
Remote Similarity	0.6235	NPC53044
Remote Similarity	0.6231	NPC470786
Remote Similarity	0.6231	NPC472538
Remote Similarity	0.623	NPC475607
Remote Similarity	0.6223	NPC311858
Remote Similarity	0.6221	NPC124005
Remote Similarity	0.6221	NPC187951
Remote Similarity	0.6216	NPC91179
Remote Similarity	0.6216	NPC286994
Remote Similarity	0.6215	NPC477158
Remote Similarity	0.6209	NPC470544
Remote Similarity	0.6209	NPC473743
Remote Similarity	0.6207	NPC281094
Remote Similarity	0.6203	NPC165495
Remote Similarity	0.6203	NPC21429
Remote Similarity	0.6196	NPC68354
Remote Similarity	0.6196	NPC474081
Remote Similarity	0.6193	NPC299594
Remote Similarity	0.619	NPC477155
Remote Similarity	0.6188	NPC65080
Remote Similarity	0.6185	NPC154602
Remote Similarity	0.6184	NPC33742
Remote Similarity	0.6181	NPC471191
Remote Similarity	0.618	NPC16667
Remote Similarity	0.6175	NPC475594
Remote Similarity	0.6175	NPC328611
Remote Similarity	0.6171	NPC470507
Remote Similarity	0.6169	NPC470545
Remote Similarity	0.6162	NPC11126
Remote Similarity	0.6158	NPC153980
Remote Similarity	0.6158	NPC6865
Remote Similarity	0.6154	NPC317564
Remote Similarity	0.6154	NPC6982
Remote Similarity	0.6149	NPC285381
Remote Similarity	0.6146	NPC471192
Remote Similarity	0.6145	NPC469541
Remote Similarity	0.614	NPC470440
Remote Similarity	0.614	NPC469525
Remote Similarity	0.6138	NPC291610
Remote Similarity	0.6135	NPC476687
Remote Similarity	0.6135	NPC476685
Remote Similarity	0.6135	NPC476689
Remote Similarity	0.6133	NPC475248
Remote Similarity	0.6133	NPC63047
Remote Similarity	0.6129	NPC470546
Remote Similarity	0.6127	NPC37548
Remote Similarity	0.6124	NPC143457
Remote Similarity	0.612	NPC34508
Remote Similarity	0.6117	NPC15384
Remote Similarity	0.6117	NPC228835
Remote Similarity	0.6117	NPC244425
Remote Similarity	0.6111	NPC314431
Remote Similarity	0.6111	NPC470508
Remote Similarity	0.6111	NPC280807
Remote Similarity	0.6108	NPC72956
Remote Similarity	0.6105	NPC129042
Remote Similarity	0.6104	NPC147957
Remote Similarity	0.6102	NPC222029
Remote Similarity	0.6094	NPC117244
Remote Similarity	0.6094	NPC473763
Remote Similarity	0.6092	NPC243756
Remote Similarity	0.6089	NPC194881
Remote Similarity	0.6087	NPC275305
Remote Similarity	0.6087	NPC37423
Remote Similarity	0.6084	NPC471123
Remote Similarity	0.6081	NPC471447
Remote Similarity	0.6075	NPC475761
Remote Similarity	0.6075	NPC12649
Remote Similarity	0.6067	NPC67056
Remote Similarity	0.6067	NPC6436
Remote Similarity	0.6062	NPC474926
Remote Similarity	0.6062	NPC122718
Remote Similarity	0.6057	NPC122106
Remote Similarity	0.6056	NPC472587
Remote Similarity	0.6056	NPC478182
Remote Similarity	0.6056	NPC189116
Remote Similarity	0.6053	NPC94752
Remote Similarity	0.6051	NPC476990
Remote Similarity	0.6049	NPC473322
Remote Similarity	0.6049	NPC150863
Remote Similarity	0.6047	NPC472100
Remote Similarity	0.6045	NPC184476
Remote Similarity	0.6043	NPC16659
Remote Similarity	0.6041	NPC192674
Remote Similarity	0.604	NPC71238
Remote Similarity	0.6037	NPC32858
Remote Similarity	0.6037	NPC194857
Remote Similarity	0.6036	NPC470301
Remote Similarity	0.6034	NPC473320
Remote Similarity	0.6023	NPC20144
Remote Similarity	0.6014	NPC143516
Remote Similarity	0.6013	NPC202521
Remote Similarity	0.6012	NPC314102
Remote Similarity	0.6012	NPC251722
Remote Similarity	0.6012	NPC478186
Remote Similarity	0.6011	NPC194411
Remote Similarity	0.6011	NPC280548
Remote Similarity	0.6	NPC302790
Remote Similarity	0.6	NPC471193
Remote Similarity	0.6	NPC475097

Drug Structure

NPD6575 OpenBabel08211710072D 35 39 0 0 0 0 0 0 0 0999 V2000 6.9282 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 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 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 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 -2.5388 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0388 1.3660 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 11 21 1 0 0 0 0 12 13 2 0 0 0 0 12 19 1 0 0 0 0 13 22 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 20 1 0 0 0 0 15 31 1 0 0 0 0 16 23 1 0 0 0 0 16 31 1 0 0 0 0 17 24 1 0 0 0 0 17 34 1 0 0 0 0 18 25 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 32 1 0 0 0 0 24 30 1 0 0 0 0 24 33 2 0 0 0 0 25 29 2 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 26 31 1 0 0 0 0 29 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC001187
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9571043
ChEBI
CAS Number

Drug Properties

Molecular Weight	459.23
ALogP	-3.3606
MLogP	3.44
XLogP	6.025
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	90.09
RO5 Violation	1