NPASS drugs

Drug Information

Drug ID:	NPD7541
Drug Name:
Molecular Formula:	C31H28N4O4
Canonical SMILES:	O=c1n(CCNCCCNCCn2c(=O)c3cccc4c3c(c2=O)ccc4)c(=O)c2c3c1cccc3ccc2
Standard InCHI:	InChI=1S/C31H28N4O4/c36-28-22-10-1-6-20-7-2-11-23(26(20)22)29(37)34(28)18-16-32-14-5-15-33-17-19-35-30(38)24-12-3-8-21-9-4-13-25(27(21)24)31(35)39/h1-4,6-13,32-33H,5,14-19H2
Standard InCHIKey:	QUNOQBDEVTWCTA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7541

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	225
0.1-0.2	1407
0.2-0.3	7216
0.3-0.4	11518
0.4-0.5	9075
0.5-0.6	1365
0.6-0.7	81
0.7-0.8	3
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	0.7606	NPC126458
Intermediate Similarity	0.7254	NPC79698
Intermediate Similarity	0.7075	NPC473962
Remote Similarity	0.694	NPC55529
Remote Similarity	0.6917	NPC473418
Remote Similarity	0.6901	NPC27833
Remote Similarity	0.6791	NPC167336
Remote Similarity	0.6752	NPC313850
Remote Similarity	0.6746	NPC242269
Remote Similarity	0.6615	NPC256452
Remote Similarity	0.6615	NPC329430
Remote Similarity	0.6536	NPC474473
Remote Similarity	0.6507	NPC314192
Remote Similarity	0.6486	NPC192533
Remote Similarity	0.6477	NPC470205
Remote Similarity	0.6446	NPC222029
Remote Similarity	0.6444	NPC239854
Remote Similarity	0.6434	NPC473573
Remote Similarity	0.6429	NPC316104
Remote Similarity	0.6429	NPC162417
Remote Similarity	0.6404	NPC133003
Remote Similarity	0.64	NPC322433
Remote Similarity	0.6382	NPC179224
Remote Similarity	0.6374	NPC475248
Remote Similarity	0.6374	NPC63047
Remote Similarity	0.6364	NPC472880
Remote Similarity	0.6364	NPC246904
Remote Similarity	0.6328	NPC17497
Remote Similarity	0.6328	NPC305602
Remote Similarity	0.6316	NPC111428
Remote Similarity	0.6289	NPC471164
Remote Similarity	0.6284	NPC475915
Remote Similarity	0.6278	NPC141612
Remote Similarity	0.6278	NPC17273
Remote Similarity	0.6278	NPC135601
Remote Similarity	0.6264	NPC313293
Remote Similarity	0.626	NPC470926
Remote Similarity	0.6259	NPC45033
Remote Similarity	0.6259	NPC226143
Remote Similarity	0.625	NPC258046
Remote Similarity	0.625	NPC472879
Remote Similarity	0.6242	NPC268534
Remote Similarity	0.6213	NPC276085
Remote Similarity	0.6209	NPC473322
Remote Similarity	0.6205	NPC117032
Remote Similarity	0.6184	NPC119326
Remote Similarity	0.6182	NPC473329
Remote Similarity	0.6176	NPC73644
Remote Similarity	0.6174	NPC71684
Remote Similarity	0.6164	NPC469560
Remote Similarity	0.6145	NPC66936
Remote Similarity	0.6143	NPC473498
Remote Similarity	0.614	NPC469741
Remote Similarity	0.6129	NPC120251
Remote Similarity	0.6121	NPC109787
Remote Similarity	0.6115	NPC266425
Remote Similarity	0.6111	NPC470317
Remote Similarity	0.6107	NPC418308
Remote Similarity	0.6103	NPC49994
Remote Similarity	0.6094	NPC169016
Remote Similarity	0.6089	NPC286994
Remote Similarity	0.6087	NPC324091
Remote Similarity	0.6081	NPC220698
Remote Similarity	0.6077	NPC21429
Remote Similarity	0.6061	NPC19256
Remote Similarity	0.6045	NPC291070
Remote Similarity	0.6045	NPC71140
Remote Similarity	0.6045	NPC246757
Remote Similarity	0.6045	NPC289883
Remote Similarity	0.6043	NPC475939
Remote Similarity	0.6043	NPC474866
Remote Similarity	0.6043	NPC471829
Remote Similarity	0.6043	NPC472691
Remote Similarity	0.6031	NPC267262
Remote Similarity	0.6026	NPC255447
Remote Similarity	0.6025	NPC130251
Remote Similarity	0.6023	NPC473003
Remote Similarity	0.6014	NPC476993
Remote Similarity	0.6014	NPC470545
Remote Similarity	0.6012	NPC138293
Remote Similarity	0.6012	NPC189116
Remote Similarity	0.6012	NPC113056
Remote Similarity	0.6011	NPC475427
Remote Similarity	0.6	NPC132636
Remote Similarity	0.5985	NPC325709
Remote Similarity	0.5978	NPC256935
Remote Similarity	0.5978	NPC14849
Remote Similarity	0.5976	NPC295021
Remote Similarity	0.5975	NPC473360
Remote Similarity	0.5973	NPC470546
Remote Similarity	0.5966	NPC472118
Remote Similarity	0.5963	NPC83214
Remote Similarity	0.596	NPC257490
Remote Similarity	0.5956	NPC219573
Remote Similarity	0.5956	NPC185208
Remote Similarity	0.5955	NPC328611
Remote Similarity	0.5948	NPC22746
Remote Similarity	0.5948	NPC285394
Remote Similarity	0.5948	NPC222466
Remote Similarity	0.5946	NPC470544
Remote Similarity	0.5946	NPC239357
Remote Similarity	0.5944	NPC182057
Remote Similarity	0.5944	NPC131450
Remote Similarity	0.5944	NPC147298
Remote Similarity	0.5944	NPC470252
Remote Similarity	0.5943	NPC214960
Remote Similarity	0.5943	NPC279527
Remote Similarity	0.594	NPC277277
Remote Similarity	0.5938	NPC471123
Remote Similarity	0.593	NPC154478
Remote Similarity	0.5918	NPC113099
Remote Similarity	0.5917	NPC473002
Remote Similarity	0.5914	NPC128582
Remote Similarity	0.5912	NPC222524
Remote Similarity	0.5912	NPC239185
Remote Similarity	0.5909	NPC101719
Remote Similarity	0.5906	NPC84317
Remote Similarity	0.5901	NPC316906
Remote Similarity	0.5899	NPC109514
Remote Similarity	0.5899	NPC161861
Remote Similarity	0.5897	NPC209389
Remote Similarity	0.5896	NPC103346
Remote Similarity	0.5894	NPC179605
Remote Similarity	0.5894	NPC279385
Remote Similarity	0.5891	NPC104070
Remote Similarity	0.589	NPC2823
Remote Similarity	0.5889	NPC473001
Remote Similarity	0.5886	NPC257390
Remote Similarity	0.5882	NPC260233
Remote Similarity	0.5875	NPC300299
Remote Similarity	0.5872	NPC104345
Remote Similarity	0.5871	NPC252794
Remote Similarity	0.5871	NPC136453
Remote Similarity	0.587	NPC134882
Remote Similarity	0.586	NPC477998
Remote Similarity	0.586	NPC472245
Remote Similarity	0.5855	NPC103292
Remote Similarity	0.5852	NPC153885
Remote Similarity	0.5852	NPC155232
Remote Similarity	0.5852	NPC59677
Remote Similarity	0.5852	NPC473661
Remote Similarity	0.5845	NPC474695
Remote Similarity	0.5833	NPC89923
Remote Similarity	0.5833	NPC471743
Remote Similarity	0.5833	NPC152850
Remote Similarity	0.5833	NPC239990
Remote Similarity	0.5833	NPC105114
Remote Similarity	0.5833	NPC71933
Remote Similarity	0.5828	NPC291962
Remote Similarity	0.5828	NPC177684
Remote Similarity	0.5822	NPC181390
Remote Similarity	0.5822	NPC186128
Remote Similarity	0.5819	NPC469904
Remote Similarity	0.5809	NPC322040
Remote Similarity	0.5809	NPC238219
Remote Similarity	0.5808	NPC246412
Remote Similarity	0.58	NPC228318
Remote Similarity	0.5798	NPC276430
Remote Similarity	0.5797	NPC265220
Remote Similarity	0.5795	NPC317701
Remote Similarity	0.5793	NPC301760
Remote Similarity	0.5792	NPC38964
Remote Similarity	0.5789	NPC302169
Remote Similarity	0.5789	NPC469903
Remote Similarity	0.5789	NPC200964
Remote Similarity	0.5789	NPC161956
Remote Similarity	0.5789	NPC258531
Remote Similarity	0.5789	NPC112373
Remote Similarity	0.5786	NPC40364
Remote Similarity	0.5786	NPC207428
Remote Similarity	0.5781	NPC34837
Remote Similarity	0.5779	NPC254698
Remote Similarity	0.5778	NPC284475
Remote Similarity	0.5778	NPC248862
Remote Similarity	0.5778	NPC133461
Remote Similarity	0.5775	NPC124626
Remote Similarity	0.5771	NPC282339
Remote Similarity	0.5771	NPC99632
Remote Similarity	0.5769	NPC119677
Remote Similarity	0.5767	NPC238412
Remote Similarity	0.5767	NPC216550
Remote Similarity	0.5759	NPC200589
Remote Similarity	0.5755	NPC75724
Remote Similarity	0.5747	NPC469902
Remote Similarity	0.5746	NPC113307
Remote Similarity	0.5743	NPC67377
Remote Similarity	0.5735	NPC1682
Remote Similarity	0.5735	NPC323420
Remote Similarity	0.5735	NPC188844
Remote Similarity	0.5735	NPC82056
Remote Similarity	0.5733	NPC285926
Remote Similarity	0.5733	NPC315276
Remote Similarity	0.5733	NPC14672
Remote Similarity	0.573	NPC473484
Remote Similarity	0.573	NPC471651
Remote Similarity	0.5725	NPC133162
Remote Similarity	0.5723	NPC469537
Remote Similarity	0.5723	NPC157311
Remote Similarity	0.5714	NPC472102
Remote Similarity	0.5714	NPC309531

Drug Structure

NPD7541 OpenBabel08211712022D 41 46 0 0 0 0 0 0 0 0999 V2000 -2.3768 -5.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -7.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 7.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1698 5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -0.1067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -6.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -7.5423 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 7.6876 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 6.6500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 -4.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1232 -6.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 6.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8353 5.2610 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -0.9727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 0.7594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -2.7047 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 2.4914 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -3.5708 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 3.3574 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -6.6763 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 6.8215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 -4.9442 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6232 -5.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 5.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 -5.8103 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 5.9555 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3525 -4.3792 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8504 -5.0737 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 5.0895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5838 4.2235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 -1.8387 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9162 1.6254 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 -4.4368 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4162 4.2235 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7178 -3.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8393 -4.9246 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 5.0895 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0838 3.3574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 -1.8387 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9162 1.6254 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 10 1 0 0 0 0 2 7 2 0 0 0 0 2 11 1 0 0 0 0 3 8 2 0 0 0 0 3 12 1 0 0 0 0 4 9 2 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 20 1 0 0 0 0 7 20 1 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 22 2 0 0 0 0 11 23 2 0 0 0 0 12 24 2 0 0 0 0 13 25 2 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 26 2 0 0 0 0 21 27 2 0 0 0 0 22 26 1 0 0 0 0 22 28 1 0 0 0 0 23 26 1 0 0 0 0 23 29 1 0 0 0 0 24 27 1 0 0 0 0 24 30 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 28 34 1 0 0 0 0 28 36 2 0 0 0 0 29 34 1 0 0 0 0 29 37 2 0 0 0 0 30 35 1 0 0 0 0 30 38 2 0 0 0 0 31 35 1 0 0 0 0 31 39 2 0 0 0 0 32 40 1 0 0 0 0 33 41 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010144
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	520.21
ALogP	-2.5758
MLogP	3.99
XLogP	5.854
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	98.82
RO5 Violation	1