NPASS drugs

Drug Information

Drug ID:	NPD7293
Drug Name:
Molecular Formula:	C29H39N5O8
Canonical SMILES:	CN([C@@H]1C(=O)/C(=C(/O)N)/C(=O)[C@@]2([C@H]1C[C@@H]1Cc3c(cc(c(c3C(=C1C2=O)O)O)N=C(CNC(C)(C)C)O)N(C)C)O)C
Standard InCHI:	InChI=1S/C29H39N5O8/c1-28(2,3)31-11-17(35)32-15-10-16(33(4)5)13-8-12-9-14-21(34(6)7)24(38)20(27(30)41)26(40)29(14,42)25(39)18(12)23(37)19(13)22(15)36/h10,12,14,21,31,36-37,41-42H,8-9,11,30H2,1-7H3,(H,32,35)/b27-20-/t12-,14-,21-,29-/m0/s1
Standard InCHIKey:	ZXGBRIBPJBHLMO-SBMFAFPZSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7293

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	316
0.1-0.2	1519
0.2-0.3	6341
0.3-0.4	7791
0.4-0.5	11497
0.5-0.6	3129
0.6-0.7	293
0.7-0.8	4
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	0.7488	NPC317727
Intermediate Similarity	0.7094	NPC126676
Intermediate Similarity	0.7094	NPC469671
Intermediate Similarity	0.7078	NPC133156
Remote Similarity	0.6959	NPC138615
Remote Similarity	0.6959	NPC218733
Remote Similarity	0.6959	NPC265642
Remote Similarity	0.6959	NPC132874
Remote Similarity	0.6861	NPC478075
Remote Similarity	0.6791	NPC5630
Remote Similarity	0.6787	NPC472329
Remote Similarity	0.6787	NPC232600
Remote Similarity	0.6787	NPC472330
Remote Similarity	0.6758	NPC316282
Remote Similarity	0.6712	NPC469732
Remote Similarity	0.6712	NPC303214
Remote Similarity	0.6682	NPC1464
Remote Similarity	0.6681	NPC477394
Remote Similarity	0.6681	NPC288110
Remote Similarity	0.6636	NPC170333
Remote Similarity	0.6636	NPC474059
Remote Similarity	0.6621	NPC45850
Remote Similarity	0.662	NPC291305
Remote Similarity	0.6609	NPC222046
Remote Similarity	0.6606	NPC203628
Remote Similarity	0.6585	NPC208522
Remote Similarity	0.6574	NPC288854
Remote Similarity	0.657	NPC313720
Remote Similarity	0.657	NPC17160
Remote Similarity	0.6555	NPC473458
Remote Similarity	0.655	NPC269449
Remote Similarity	0.6544	NPC295531
Remote Similarity	0.6526	NPC474815
Remote Similarity	0.6523	NPC132385
Remote Similarity	0.6518	NPC329932
Remote Similarity	0.6509	NPC298449
Remote Similarity	0.6504	NPC469451
Remote Similarity	0.6494	NPC119722
Remote Similarity	0.649	NPC41501
Remote Similarity	0.6485	NPC471513
Remote Similarity	0.6478	NPC25961
Remote Similarity	0.6478	NPC474366
Remote Similarity	0.6476	NPC471778
Remote Similarity	0.6452	NPC132751
Remote Similarity	0.6452	NPC477391
Remote Similarity	0.6449	NPC301501
Remote Similarity	0.6445	NPC112336
Remote Similarity	0.6445	NPC474814
Remote Similarity	0.6438	NPC176113
Remote Similarity	0.6438	NPC183805
Remote Similarity	0.6437	NPC469452
Remote Similarity	0.6435	NPC469973
Remote Similarity	0.6432	NPC473460
Remote Similarity	0.6429	NPC33507
Remote Similarity	0.6429	NPC17677
Remote Similarity	0.6429	NPC473484
Remote Similarity	0.6423	NPC469450
Remote Similarity	0.6418	NPC2672
Remote Similarity	0.6416	NPC471489
Remote Similarity	0.6404	NPC473422
Remote Similarity	0.64	NPC218388
Remote Similarity	0.6396	NPC78284
Remote Similarity	0.6396	NPC470485
Remote Similarity	0.6394	NPC199737
Remote Similarity	0.6383	NPC126556
Remote Similarity	0.638	NPC70340
Remote Similarity	0.6379	NPC49547
Remote Similarity	0.6376	NPC246140
Remote Similarity	0.6376	NPC195787
Remote Similarity	0.6375	NPC285254
Remote Similarity	0.6372	NPC472331
Remote Similarity	0.6372	NPC126515
Remote Similarity	0.6372	NPC274002
Remote Similarity	0.6371	NPC477395
Remote Similarity	0.6364	NPC477397
Remote Similarity	0.6356	NPC313582
Remote Similarity	0.6353	NPC478083
Remote Similarity	0.6352	NPC305542
Remote Similarity	0.6352	NPC127996
Remote Similarity	0.6349	NPC470480
Remote Similarity	0.6348	NPC212123
Remote Similarity	0.6348	NPC222561
Remote Similarity	0.6341	NPC131977
Remote Similarity	0.634	NPC476161
Remote Similarity	0.6339	NPC97100
Remote Similarity	0.6339	NPC473375
Remote Similarity	0.6337	NPC477112
Remote Similarity	0.6333	NPC19175
Remote Similarity	0.6332	NPC470484
Remote Similarity	0.6332	NPC475147
Remote Similarity	0.6326	NPC477187
Remote Similarity	0.632	NPC477111
Remote Similarity	0.6318	NPC251071
Remote Similarity	0.6316	NPC289776
Remote Similarity	0.6316	NPC191863
Remote Similarity	0.6316	NPC133470
Remote Similarity	0.6314	NPC293151
Remote Similarity	0.6314	NPC185172
Remote Similarity	0.6311	NPC139373
Remote Similarity	0.6309	NPC218303
Remote Similarity	0.6309	NPC9894
Remote Similarity	0.6306	NPC92803
Remote Similarity	0.6306	NPC470483
Remote Similarity	0.6301	NPC52262
Remote Similarity	0.6295	NPC221687
Remote Similarity	0.6287	NPC182853
Remote Similarity	0.6284	NPC470317
Remote Similarity	0.628	NPC142385
Remote Similarity	0.6279	NPC471743
Remote Similarity	0.6277	NPC308943
Remote Similarity	0.6277	NPC472538
Remote Similarity	0.6276	NPC128476
Remote Similarity	0.6271	NPC469928
Remote Similarity	0.6271	NPC477110
Remote Similarity	0.6267	NPC39822
Remote Similarity	0.6262	NPC477185
Remote Similarity	0.6261	NPC313293
Remote Similarity	0.6256	NPC315934
Remote Similarity	0.6256	NPC477392
Remote Similarity	0.6255	NPC30749
Remote Similarity	0.625	NPC330683
Remote Similarity	0.625	NPC41679
Remote Similarity	0.625	NPC100573
Remote Similarity	0.625	NPC207873
Remote Similarity	0.625	NPC329567
Remote Similarity	0.625	NPC270241
Remote Similarity	0.6245	NPC469727
Remote Similarity	0.6245	NPC270515
Remote Similarity	0.624	NPC473312
Remote Similarity	0.6239	NPC472163
Remote Similarity	0.6239	NPC153042
Remote Similarity	0.6235	NPC291173
Remote Similarity	0.6234	NPC225400
Remote Similarity	0.6234	NPC477113
Remote Similarity	0.6233	NPC22476
Remote Similarity	0.6231	NPC45048
Remote Similarity	0.623	NPC223242
Remote Similarity	0.6224	NPC51388
Remote Similarity	0.6223	NPC475133
Remote Similarity	0.6221	NPC232340
Remote Similarity	0.6217	NPC476098
Remote Similarity	0.6216	NPC320088
Remote Similarity	0.6216	NPC18890
Remote Similarity	0.6214	NPC74575
Remote Similarity	0.6213	NPC470481
Remote Similarity	0.6213	NPC470482
Remote Similarity	0.6211	NPC39528
Remote Similarity	0.6209	NPC204867
Remote Similarity	0.6208	NPC118189
Remote Similarity	0.6207	NPC471155
Remote Similarity	0.6207	NPC470786
Remote Similarity	0.6203	NPC234772
Remote Similarity	0.6199	NPC476250
Remote Similarity	0.6199	NPC276674
Remote Similarity	0.6199	NPC33902
Remote Similarity	0.6198	NPC231924
Remote Similarity	0.6198	NPC122886
Remote Similarity	0.6194	NPC279589
Remote Similarity	0.619	NPC87714
Remote Similarity	0.6186	NPC259545
Remote Similarity	0.6176	NPC195636
Remote Similarity	0.6175	NPC72905
Remote Similarity	0.6173	NPC470018
Remote Similarity	0.6171	NPC21425
Remote Similarity	0.617	NPC294375
Remote Similarity	0.6166	NPC120239
Remote Similarity	0.6163	NPC326363
Remote Similarity	0.6161	NPC28510
Remote Similarity	0.6157	NPC473667
Remote Similarity	0.6157	NPC95412
Remote Similarity	0.6148	NPC13249
Remote Similarity	0.6145	NPC184225
Remote Similarity	0.6145	NPC314702
Remote Similarity	0.6143	NPC36495
Remote Similarity	0.6143	NPC246700
Remote Similarity	0.6141	NPC7560
Remote Similarity	0.6141	NPC76478
Remote Similarity	0.6134	NPC471531
Remote Similarity	0.6133	NPC137353
Remote Similarity	0.6132	NPC189116
Remote Similarity	0.6132	NPC476818
Remote Similarity	0.613	NPC471512
Remote Similarity	0.613	NPC214368
Remote Similarity	0.6126	NPC477393
Remote Similarity	0.6121	NPC313112
Remote Similarity	0.6121	NPC301292
Remote Similarity	0.6119	NPC298320
Remote Similarity	0.6117	NPC241392
Remote Similarity	0.6117	NPC144691
Remote Similarity	0.6116	NPC106593
Remote Similarity	0.6116	NPC469497
Remote Similarity	0.6116	NPC106833
Remote Similarity	0.6111	NPC90185
Remote Similarity	0.6111	NPC473540
Remote Similarity	0.6111	NPC113455
Remote Similarity	0.6106	NPC203972
Remote Similarity	0.6104	NPC96730
Remote Similarity	0.6104	NPC154922
Remote Similarity	0.6102	NPC469734
Remote Similarity	0.61	NPC318525

Drug Structure

NPD7293 OpenBabel08211711362D 50 53 0 0 1 0 0 0 0 0999 V2000 8.4999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9906 -1.8315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4814 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -2.9444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9815 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0999 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -1.4722 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7999 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -1.4722 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2499 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7000 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 0.4907 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4999 -0.9815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.4000 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -1.4722 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9499 0.4907 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 -2.4537 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 0.4907 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2499 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 -1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5500 1.4722 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.9630 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 -0.9815 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2499 0.4907 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 -2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6499 1.4722 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4000 1.9630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8500 2.4537 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 33 1 0 0 0 0 5 33 1 0 0 0 0 6 34 1 0 0 0 0 7 34 1 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 31 1 0 0 0 0 12 8 1 1 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 19 1 0 0 0 0 14 21 1 0 0 0 0 14 29 1 1 0 0 0 15 22 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 32 2 3 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 20 24 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 24 1 0 0 0 0 21 34 1 6 0 0 0 22 36 1 0 0 0 0 23 37 1 0 0 0 0 24 38 2 0 0 0 0 25 29 1 0 0 0 0 25 39 2 0 0 0 0 26 29 1 0 0 0 0 26 40 2 0 0 0 0 27 30 1 0 0 0 0 27 41 1 0 0 0 0 28 31 1 0 0 0 0 29 42 1 6 0 0 0 30 43 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 41 49 1 0 0 0 0 42 50 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP000880
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5282044
ChEBI
CAS Number

Drug Properties

Molecular Weight	585.28
ALogP	-2.4928
MLogP	3.22
XLogP	1.619
HDA	12
HBD	7
Rotatable Bonds	19
TPSA	209.25
RO5 Violation	2