NPASS drugs

Drug Information

Drug ID:	NPD5888
Drug Name:	Mk-2461
Molecular Formula:	C24H25N5O5S
Canonical SMILES:	Cn1ncc(c1)c1cnc2c(c1)c(=O)c1cc(ccc1cc2)NS(=O)(=O)N(C[C@@H]1COCCO1)C
Standard InCHI:	InChI=1S/C24H25N5O5S/c1-28-13-18(12-26-28)17-9-22-23(25-11-17)6-4-16-3-5-19(10-21(16)24(22)30)27-35(31,32)29(2)14-20-15-33-7-8-34-20/h3-6,9-13,20,27H,7-8,14-15H2,1-2H3/t20-/m1/s1
Standard InCHIKey:	JGEBLDKNWBUGRZ-HXUWFJFHSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5888

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	325
0.1-0.2	2472
0.2-0.3	11629
0.3-0.4	12246
0.4-0.5	1798
0.5-0.6	1550
0.6-0.7	835
0.7-0.8	35
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	0.735	NPC237188
Intermediate Similarity	0.7337	NPC293216
Intermediate Similarity	0.7333	NPC265100
Intermediate Similarity	0.7286	NPC167710
Intermediate Similarity	0.7264	NPC157583
Intermediate Similarity	0.7255	NPC477003
Intermediate Similarity	0.7222	NPC70949
Intermediate Similarity	0.7217	NPC474767
Intermediate Similarity	0.7198	NPC103119
Intermediate Similarity	0.7192	NPC73994
Intermediate Similarity	0.7177	NPC216550
Intermediate Similarity	0.7171	NPC467063
Intermediate Similarity	0.7157	NPC191415
Intermediate Similarity	0.7157	NPC470677
Intermediate Similarity	0.7143	NPC304203
Intermediate Similarity	0.713	NPC327592
Intermediate Similarity	0.7129	NPC476460
Intermediate Similarity	0.7115	NPC255909
Intermediate Similarity	0.7107	NPC242116
Intermediate Similarity	0.7097	NPC317373
Intermediate Similarity	0.7094	NPC284775
Intermediate Similarity	0.7089	NPC34837
Intermediate Similarity	0.7083	NPC317701
Intermediate Similarity	0.7062	NPC326422
Intermediate Similarity	0.7059	NPC318299
Intermediate Similarity	0.7039	NPC102755
Intermediate Similarity	0.7037	NPC328318
Intermediate Similarity	0.7037	NPC328596
Intermediate Similarity	0.7035	NPC42372
Intermediate Similarity	0.7027	NPC317752
Intermediate Similarity	0.7014	NPC272458
Intermediate Similarity	0.701	NPC83774
Intermediate Similarity	0.701	NPC70406
Intermediate Similarity	0.7005	NPC80681
Intermediate Similarity	0.7	NPC114637
Remote Similarity	0.6995	NPC128244
Remote Similarity	0.6972	NPC88115
Remote Similarity	0.6942	NPC61011
Remote Similarity	0.6941	NPC472064
Remote Similarity	0.6923	NPC46895
Remote Similarity	0.6916	NPC292361
Remote Similarity	0.6898	NPC81535
Remote Similarity	0.6892	NPC123839
Remote Similarity	0.6888	NPC251391
Remote Similarity	0.6881	NPC106757
Remote Similarity	0.6872	NPC313889
Remote Similarity	0.6869	NPC135950
Remote Similarity	0.6869	NPC213914
Remote Similarity	0.6866	NPC121327
Remote Similarity	0.6853	NPC209362
Remote Similarity	0.6852	NPC149708
Remote Similarity	0.6847	NPC472070
Remote Similarity	0.684	NPC324091
Remote Similarity	0.6837	NPC217021
Remote Similarity	0.6837	NPC470679
Remote Similarity	0.6837	NPC79356
Remote Similarity	0.6837	NPC472116
Remote Similarity	0.6837	NPC102592
Remote Similarity	0.6834	NPC474492
Remote Similarity	0.6822	NPC267343
Remote Similarity	0.682	NPC477004
Remote Similarity	0.682	NPC74413
Remote Similarity	0.681	NPC133003
Remote Similarity	0.6806	NPC106824
Remote Similarity	0.6804	NPC143977
Remote Similarity	0.6804	NPC472063
Remote Similarity	0.6804	NPC472062
Remote Similarity	0.6804	NPC472069
Remote Similarity	0.6802	NPC266249
Remote Similarity	0.68	NPC470680
Remote Similarity	0.68	NPC100104
Remote Similarity	0.6787	NPC472065
Remote Similarity	0.6786	NPC473878
Remote Similarity	0.678	NPC252572
Remote Similarity	0.6777	NPC118084
Remote Similarity	0.6769	NPC105811
Remote Similarity	0.6761	NPC154339
Remote Similarity	0.6753	NPC467188
Remote Similarity	0.6748	NPC471579
Remote Similarity	0.6748	NPC469529
Remote Similarity	0.6743	NPC103361
Remote Similarity	0.6743	NPC284338
Remote Similarity	0.6743	NPC237414
Remote Similarity	0.6735	NPC123906
Remote Similarity	0.6729	NPC138370
Remote Similarity	0.6727	NPC260900
Remote Similarity	0.6715	NPC151635
Remote Similarity	0.671	NPC216612
Remote Similarity	0.67	NPC115232
Remote Similarity	0.6699	NPC477042
Remote Similarity	0.6698	NPC141612
Remote Similarity	0.6698	NPC17273
Remote Similarity	0.6698	NPC135601
Remote Similarity	0.6696	NPC477979
Remote Similarity	0.6695	NPC49547
Remote Similarity	0.6681	NPC118940
Remote Similarity	0.6667	NPC74575
Remote Similarity	0.6667	NPC56233
Remote Similarity	0.6652	NPC476874
Remote Similarity	0.6651	NPC227582
Remote Similarity	0.6651	NPC282103
Remote Similarity	0.6651	NPC12649
Remote Similarity	0.6651	NPC99939
Remote Similarity	0.6651	NPC308931
Remote Similarity	0.665	NPC271797
Remote Similarity	0.665	NPC21174
Remote Similarity	0.6635	NPC470205
Remote Similarity	0.6634	NPC215584
Remote Similarity	0.6634	NPC44773
Remote Similarity	0.6621	NPC474916
Remote Similarity	0.662	NPC47190
Remote Similarity	0.6608	NPC153980
Remote Similarity	0.6608	NPC6865
Remote Similarity	0.6606	NPC472293
Remote Similarity	0.6604	NPC110158
Remote Similarity	0.6603	NPC68354
Remote Similarity	0.6594	NPC471192
Remote Similarity	0.6591	NPC472297
Remote Similarity	0.6591	NPC472296
Remote Similarity	0.6591	NPC123395
Remote Similarity	0.6579	NPC221100
Remote Similarity	0.6579	NPC234078
Remote Similarity	0.6578	NPC116555
Remote Similarity	0.6577	NPC193761
Remote Similarity	0.6569	NPC478184
Remote Similarity	0.6569	NPC327769
Remote Similarity	0.6569	NPC478182
Remote Similarity	0.6565	NPC472285
Remote Similarity	0.6564	NPC72956
Remote Similarity	0.6562	NPC238457
Remote Similarity	0.6561	NPC252338
Remote Similarity	0.6557	NPC208522
Remote Similarity	0.6553	NPC470018
Remote Similarity	0.6549	NPC478158
Remote Similarity	0.6545	NPC270515
Remote Similarity	0.654	NPC88110
Remote Similarity	0.6538	NPC476817
Remote Similarity	0.6538	NPC229893
Remote Similarity	0.6538	NPC322482
Remote Similarity	0.6537	NPC281049
Remote Similarity	0.6535	NPC76982
Remote Similarity	0.6533	NPC46225
Remote Similarity	0.6529	NPC472207
Remote Similarity	0.6528	NPC472112
Remote Similarity	0.6528	NPC469489
Remote Similarity	0.6526	NPC21429
Remote Similarity	0.6526	NPC258480
Remote Similarity	0.6525	NPC475258
Remote Similarity	0.652	NPC214106
Remote Similarity	0.6518	NPC289086
Remote Similarity	0.6517	NPC229055
Remote Similarity	0.6516	NPC142385
Remote Similarity	0.6515	NPC100726
Remote Similarity	0.6514	NPC472295
Remote Similarity	0.6514	NPC81802
Remote Similarity	0.6514	NPC472210
Remote Similarity	0.6514	NPC247735
Remote Similarity	0.6514	NPC269886
Remote Similarity	0.6513	NPC477112
Remote Similarity	0.6512	NPC278434
Remote Similarity	0.6508	NPC282398
Remote Similarity	0.6507	NPC472291
Remote Similarity	0.6507	NPC37423
Remote Similarity	0.6507	NPC275305
Remote Similarity	0.6504	NPC127677
Remote Similarity	0.6502	NPC56765
Remote Similarity	0.65	NPC470233
Remote Similarity	0.6498	NPC473763
Remote Similarity	0.6498	NPC117244
Remote Similarity	0.6496	NPC477788
Remote Similarity	0.6494	NPC267811
Remote Similarity	0.6493	NPC11126
Remote Similarity	0.649	NPC262338
Remote Similarity	0.6488	NPC274981
Remote Similarity	0.6485	NPC74357
Remote Similarity	0.6484	NPC157828
Remote Similarity	0.6484	NPC195239
Remote Similarity	0.6483	NPC473506
Remote Similarity	0.6481	NPC477901
Remote Similarity	0.6481	NPC209917
Remote Similarity	0.6479	NPC117027
Remote Similarity	0.6478	NPC478157
Remote Similarity	0.6473	NPC98715
Remote Similarity	0.6473	NPC477549
Remote Similarity	0.6471	NPC477044
Remote Similarity	0.6471	NPC477041
Remote Similarity	0.6468	NPC76565
Remote Similarity	0.6468	NPC40455
Remote Similarity	0.6468	NPC472292
Remote Similarity	0.6468	NPC472113
Remote Similarity	0.6465	NPC235684
Remote Similarity	0.6465	NPC66210
Remote Similarity	0.6463	NPC323551
Remote Similarity	0.6463	NPC280473
Remote Similarity	0.6463	NPC471193
Remote Similarity	0.6463	NPC477413
Remote Similarity	0.6463	NPC473218
Remote Similarity	0.6463	NPC470702
Remote Similarity	0.6463	NPC471194
Remote Similarity	0.646	NPC225821

Drug Structure

NPD5888 OpenBabel08211708292D 36 40 0 0 1 0 0 0 0 0999 V2000 6.9025 -3.0314 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 3.1235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 2.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9182 0.2728 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 6.3492 1.2485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4782 -0.5086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1413 -1.4201 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9154 0.3475 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4787 -0.4787 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 C 0 0 2 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 4.3548 1.0990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7887 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3799 0.8765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7859 2.0747 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7587 -1.4685 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9324 -2.0318 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1574 -0.0984 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -2.5981 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 29 1 0 0 0 0 3 5 2 0 0 0 0 3 16 1 0 0 0 0 4 6 2 0 0 0 0 4 16 1 0 0 0 0 5 19 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 9 17 2 0 0 0 0 9 22 1 0 0 0 0 10 19 2 0 0 0 0 10 21 1 0 0 0 0 11 17 1 0 0 0 0 11 25 2 0 0 0 0 12 18 1 0 0 0 0 12 26 2 0 0 0 0 13 18 2 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 20 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 17 18 1 0 0 0 0 19 27 1 0 0 0 0 20 14 1 6 0 0 0 20 34 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 30 2 0 0 0 0 26 28 1 0 0 0 0 27 35 1 0 0 0 0 27 36 1 0 0 0 0 29 35 1 0 0 0 0 31 35 2 0 0 0 0 32 35 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018001
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44137946
ChEBI
CAS Number

Drug Properties

Molecular Weight	495.16
ALogP	-1.3382
MLogP	2.89
XLogP	0.836
HDA	10
HBD	1
Rotatable Bonds	8
TPSA	124.03
RO5 Violation	0