NPASS drugs

Drug Information

Drug ID:	NPD7014
Drug Name:
Molecular Formula:	C28H29N5O4
Canonical SMILES:	OC(=O)CC1Nc2cc(ccc2CN(C1=O)CCc1ccccc1)C(=O)N(c1ccc(cc1)C(=N)N)C
Standard InCHI:	InChI=1S/C28H29N5O4/c1-32(22-11-9-19(10-12-22)26(29)30)27(36)20-7-8-21-17-33(14-13-18-5-3-2-4-6-18)28(37)24(16-25(34)35)31-23(21)15-20/h2-12,15,24,31H,13-14,16-17H2,1H3,(H3,29,30)(H,34,35)
Standard InCHIKey:	WCZAIWWFRSMLCO-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7014

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	212
0.1-0.2	1749
0.2-0.3	9729
0.3-0.4	13059
0.4-0.5	3694
0.5-0.6	2155
0.6-0.7	274
0.7-0.8	18
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	0.7765	NPC14849
Intermediate Similarity	0.7654	NPC328611
Intermediate Similarity	0.7624	NPC147298
Intermediate Similarity	0.7624	NPC131450
Intermediate Similarity	0.7624	NPC182057
Intermediate Similarity	0.7459	NPC248862
Intermediate Similarity	0.736	NPC189116
Intermediate Similarity	0.7322	NPC471743
Intermediate Similarity	0.7321	NPC2823
Intermediate Similarity	0.7273	NPC162417
Intermediate Similarity	0.7273	NPC84317
Intermediate Similarity	0.7273	NPC316104
Intermediate Similarity	0.7191	NPC154478
Intermediate Similarity	0.7127	NPC471130
Intermediate Similarity	0.709	NPC471742
Intermediate Similarity	0.7062	NPC295021
Intermediate Similarity	0.7037	NPC470317
Intermediate Similarity	0.7017	NPC88970
Remote Similarity	0.6978	NPC113056
Remote Similarity	0.6978	NPC138293
Remote Similarity	0.6951	NPC322433
Remote Similarity	0.6923	NPC300299
Remote Similarity	0.691	NPC117032
Remote Similarity	0.6907	NPC313293
Remote Similarity	0.6897	NPC471155
Remote Similarity	0.6868	NPC27904
Remote Similarity	0.6863	NPC270241
Remote Similarity	0.6847	NPC225400
Remote Similarity	0.6818	NPC478039
Remote Similarity	0.6814	NPC472538
Remote Similarity	0.6814	NPC470786
Remote Similarity	0.6811	NPC182131
Remote Similarity	0.6802	NPC83214
Remote Similarity	0.68	NPC106118
Remote Similarity	0.6788	NPC133003
Remote Similarity	0.678	NPC254798
Remote Similarity	0.6765	NPC471191
Remote Similarity	0.6763	NPC207554
Remote Similarity	0.673	NPC248601
Remote Similarity	0.6724	NPC43477
Remote Similarity	0.6714	NPC147983
Remote Similarity	0.6714	NPC177996
Remote Similarity	0.6705	NPC136002
Remote Similarity	0.6702	NPC475094
Remote Similarity	0.67	NPC316282
Remote Similarity	0.6699	NPC471741
Remote Similarity	0.6684	NPC470205
Remote Similarity	0.665	NPC470787
Remote Similarity	0.665	NPC471944
Remote Similarity	0.665	NPC472539
Remote Similarity	0.665	NPC472540
Remote Similarity	0.6649	NPC472118
Remote Similarity	0.6648	NPC300596
Remote Similarity	0.6648	NPC237649
Remote Similarity	0.6647	NPC287358
Remote Similarity	0.6629	NPC471164
Remote Similarity	0.6618	NPC285192
Remote Similarity	0.6617	NPC472542
Remote Similarity	0.6617	NPC472541
Remote Similarity	0.6616	NPC92803
Remote Similarity	0.6614	NPC355
Remote Similarity	0.6604	NPC471197
Remote Similarity	0.658	NPC475685
Remote Similarity	0.6573	NPC471198
Remote Similarity	0.6571	NPC471194
Remote Similarity	0.6571	NPC471193
Remote Similarity	0.6571	NPC153980
Remote Similarity	0.6571	NPC6865
Remote Similarity	0.657	NPC253476
Remote Similarity	0.6566	NPC471196
Remote Similarity	0.6566	NPC471195
Remote Similarity	0.6564	NPC21429
Remote Similarity	0.6552	NPC122553
Remote Similarity	0.6534	NPC471574
Remote Similarity	0.6529	NPC472245
Remote Similarity	0.6529	NPC314431
Remote Similarity	0.6526	NPC292265
Remote Similarity	0.6524	NPC72956
Remote Similarity	0.6515	NPC18890
Remote Similarity	0.6513	NPC243058
Remote Similarity	0.6509	NPC72473
Remote Similarity	0.6509	NPC307437
Remote Similarity	0.6509	NPC58827
Remote Similarity	0.6505	NPC295548
Remote Similarity	0.6497	NPC135601
Remote Similarity	0.6497	NPC472241
Remote Similarity	0.6497	NPC141612
Remote Similarity	0.6497	NPC17273
Remote Similarity	0.6486	NPC104345
Remote Similarity	0.6484	NPC314223
Remote Similarity	0.6482	NPC324091
Remote Similarity	0.648	NPC472242
Remote Similarity	0.6471	NPC209389
Remote Similarity	0.6467	NPC254698
Remote Similarity	0.6465	NPC473815
Remote Similarity	0.6457	NPC132636
Remote Similarity	0.6453	NPC471199
Remote Similarity	0.6453	NPC207428
Remote Similarity	0.6452	NPC276085
Remote Similarity	0.6446	NPC257490
Remote Similarity	0.6444	NPC324445
Remote Similarity	0.6443	NPC474041
Remote Similarity	0.6441	NPC316202
Remote Similarity	0.644	NPC318183
Remote Similarity	0.6436	NPC198401
Remote Similarity	0.6433	NPC194562
Remote Similarity	0.6429	NPC192533
Remote Similarity	0.6425	NPC314186
Remote Similarity	0.6425	NPC475607
Remote Similarity	0.6424	NPC226143
Remote Similarity	0.6417	NPC472102
Remote Similarity	0.6417	NPC309531
Remote Similarity	0.6414	NPC90415
Remote Similarity	0.6406	NPC177261
Remote Similarity	0.6406	NPC242269
Remote Similarity	0.6402	NPC471192
Remote Similarity	0.6398	NPC222029
Remote Similarity	0.6396	NPC203635
Remote Similarity	0.6392	NPC474081
Remote Similarity	0.6392	NPC473001
Remote Similarity	0.6391	NPC472244
Remote Similarity	0.6391	NPC470343
Remote Similarity	0.639	NPC293917
Remote Similarity	0.6386	NPC179605
Remote Similarity	0.6386	NPC279385
Remote Similarity	0.6384	NPC472243
Remote Similarity	0.6383	NPC289776
Remote Similarity	0.6383	NPC191863
Remote Similarity	0.6383	NPC133470
Remote Similarity	0.6383	NPC199737
Remote Similarity	0.6374	NPC150863
Remote Similarity	0.6373	NPC475594
Remote Similarity	0.6368	NPC276430
Remote Similarity	0.6359	NPC256268
Remote Similarity	0.6347	NPC103292
Remote Similarity	0.6339	NPC473329
Remote Similarity	0.6337	NPC280807
Remote Similarity	0.6332	NPC94752
Remote Similarity	0.633	NPC68650
Remote Similarity	0.6327	NPC88110
Remote Similarity	0.6325	NPC177684
Remote Similarity	0.6325	NPC291962
Remote Similarity	0.6324	NPC79356
Remote Similarity	0.6324	NPC102592
Remote Similarity	0.6324	NPC469903
Remote Similarity	0.6313	NPC477003
Remote Similarity	0.631	NPC268534
Remote Similarity	0.6308	NPC219848
Remote Similarity	0.6302	NPC471943
Remote Similarity	0.6296	NPC282339
Remote Similarity	0.6296	NPC99632
Remote Similarity	0.6296	NPC15384
Remote Similarity	0.6296	NPC244425
Remote Similarity	0.6292	NPC242933
Remote Similarity	0.6287	NPC258531
Remote Similarity	0.6287	NPC161956
Remote Similarity	0.6287	NPC112373
Remote Similarity	0.6284	NPC109787
Remote Similarity	0.6283	NPC279527
Remote Similarity	0.6283	NPC214960
Remote Similarity	0.6281	NPC307396
Remote Similarity	0.6279	NPC111428
Remote Similarity	0.6278	NPC314287
Remote Similarity	0.6277	NPC36495
Remote Similarity	0.6276	NPC475761
Remote Similarity	0.6256	NPC477065
Remote Similarity	0.6256	NPC272458
Remote Similarity	0.625	NPC173295
Remote Similarity	0.625	NPC469904
Remote Similarity	0.6244	NPC91179
Remote Similarity	0.6243	NPC225319
Remote Similarity	0.6238	NPC473376
Remote Similarity	0.6238	NPC329858
Remote Similarity	0.6237	NPC161861
Remote Similarity	0.6231	NPC228835
Remote Similarity	0.6227	NPC478141
Remote Similarity	0.6216	NPC154602
Remote Similarity	0.621	NPC272174
Remote Similarity	0.6207	NPC126458
Remote Similarity	0.6207	NPC476460
Remote Similarity	0.6205	NPC469938
Remote Similarity	0.6205	NPC470548
Remote Similarity	0.6201	NPC315051
Remote Similarity	0.6193	NPC11126
Remote Similarity	0.619	NPC469902
Remote Similarity	0.619	NPC473003
Remote Similarity	0.619	NPC317701
Remote Similarity	0.6188	NPC473666
Remote Similarity	0.6186	NPC112336
Remote Similarity	0.6186	NPC75634
Remote Similarity	0.6186	NPC474814
Remote Similarity	0.6183	NPC285381
Remote Similarity	0.6181	NPC314659
Remote Similarity	0.6179	NPC243850
Remote Similarity	0.6167	NPC470301
Remote Similarity	0.6166	NPC63047
Remote Similarity	0.6166	NPC475248
Remote Similarity	0.6165	NPC472293
Remote Similarity	0.6158	NPC201424
Remote Similarity	0.6158	NPC474058

Drug Structure

NPD7014 OpenBabel08211711352D 42 45 0 0 1 0 0 0 0 0999 V2000 5.5558 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3207 1.5270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9553 0.5962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 2.3089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9665 0.4471 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7083 2.1598 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 0.1791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3542 1.0799 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 0.1490 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9259 1.8318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2948 -0.9556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3430 1.2290 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 0.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9577 -2.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2256 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 -1.3209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0917 -0.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5605 0.9010 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.3024 2.6137 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 1.6791 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -2.8209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5633 0.8262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 2.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 2.1791 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2407 0.1679 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6897 -2.3209 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 0.3135 2.4646 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6677 3.5445 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 -3.8209 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0633 1.6923 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4218 1.6791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5558 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8237 3.1791 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1963 0.4627 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0442 4.3264 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 19 2 0 0 0 0 10 12 2 0 0 0 0 10 19 1 0 0 0 0 11 22 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 14 33 1 0 0 0 0 15 20 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 17 33 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 21 23 2 0 0 0 0 22 32 1 0 0 0 0 23 31 1 0 0 0 0 24 28 1 0 0 0 0 24 31 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 32 1 0 0 0 0 27 36 2 0 0 0 0 28 33 1 0 0 0 0 28 37 2 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 35 42 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC004298
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9827266
ChEBI
CAS Number

Drug Properties

Molecular Weight	499.22
ALogP	-2.1476
MLogP	3.55
XLogP	5.871
HDA	9
HBD	4
Rotatable Bonds	12
TPSA	139.82
RO5 Violation	1