NPASS drugs

Drug Information

Drug ID:	NPD6152
Drug Name:	Mk-8033
Molecular Formula:	C25H21N5O3S
Canonical SMILES:	Cn1ncc(c1)c1cnc2c(c1)c(=O)c1cc(ccc1cc2)CS(=O)(=O)NCc1ccccn1
Standard InCHI:	InChI=1S/C25H21N5O3S/c1-30-15-20(13-28-30)19-11-23-24(27-12-19)8-7-18-6-5-17(10-22(18)25(23)31)16-34(32,33)29-14-21-4-2-3-9-26-21/h2-13,15,29H,14,16H2,1H3
Standard InCHIKey:	VMJFTOSOFDEKTM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6152

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	488
0.1-0.2	3772
0.2-0.3	13275
0.3-0.4	9721
0.4-0.5	1535
0.5-0.6	1547
0.6-0.7	526
0.7-0.8	26
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	0.7438	NPC103119
Intermediate Similarity	0.7415	NPC216550
Intermediate Similarity	0.7393	NPC317701
Intermediate Similarity	0.7356	NPC167710
Intermediate Similarity	0.7353	NPC255909
Intermediate Similarity	0.7337	NPC237188
Intermediate Similarity	0.7327	NPC467063
Intermediate Similarity	0.7308	NPC128244
Intermediate Similarity	0.7296	NPC70949
Intermediate Similarity	0.7295	NPC326422
Intermediate Similarity	0.725	NPC157583
Intermediate Similarity	0.7236	NPC471579
Intermediate Similarity	0.7231	NPC265100
Intermediate Similarity	0.7228	NPC191415
Intermediate Similarity	0.7196	NPC88115
Intermediate Similarity	0.7183	NPC106757
Intermediate Similarity	0.7173	NPC70406
Intermediate Similarity	0.7163	NPC272458
Intermediate Similarity	0.7157	NPC477003
Intermediate Similarity	0.7129	NPC304203
Intermediate Similarity	0.7115	NPC476460
Intermediate Similarity	0.7094	NPC73994
Intermediate Similarity	0.7079	NPC284775
Intermediate Similarity	0.7077	NPC80681
Intermediate Similarity	0.7075	NPC34837
Intermediate Similarity	0.7067	NPC324091
Remote Similarity	0.6959	NPC251391
Remote Similarity	0.6957	NPC133003
Remote Similarity	0.6942	NPC102755
Remote Similarity	0.6927	NPC477042
Remote Similarity	0.6912	NPC83774
Remote Similarity	0.6911	NPC467188
Remote Similarity	0.6897	NPC293216
Remote Similarity	0.6897	NPC469529
Remote Similarity	0.6869	NPC470680
Remote Similarity	0.6869	NPC100104
Remote Similarity	0.6864	NPC116555
Remote Similarity	0.6856	NPC313889
Remote Similarity	0.6849	NPC472064
Remote Similarity	0.6847	NPC252572
Remote Similarity	0.6845	NPC61011
Remote Similarity	0.6842	NPC135601
Remote Similarity	0.6842	NPC141612
Remote Similarity	0.6842	NPC17273
Remote Similarity	0.6839	NPC105811
Remote Similarity	0.6834	NPC242116
Remote Similarity	0.6821	NPC217021
Remote Similarity	0.6821	NPC470679
Remote Similarity	0.6818	NPC474492
Remote Similarity	0.6816	NPC56233
Remote Similarity	0.6806	NPC237414
Remote Similarity	0.6806	NPC81535
Remote Similarity	0.6804	NPC123906
Remote Similarity	0.6794	NPC308931
Remote Similarity	0.6794	NPC99939
Remote Similarity	0.678	NPC151635
Remote Similarity	0.6774	NPC121327
Remote Similarity	0.6769	NPC473878
Remote Similarity	0.6768	NPC469897
Remote Similarity	0.6766	NPC42372
Remote Similarity	0.6761	NPC47190
Remote Similarity	0.6759	NPC474916
Remote Similarity	0.6751	NPC209362
Remote Similarity	0.6746	NPC46895
Remote Similarity	0.6744	NPC79356
Remote Similarity	0.6744	NPC102592
Remote Similarity	0.6733	NPC114637
Remote Similarity	0.6731	NPC470677
Remote Similarity	0.6728	NPC477004
Remote Similarity	0.6716	NPC271797
Remote Similarity	0.6716	NPC478184
Remote Similarity	0.6716	NPC478182
Remote Similarity	0.6716	NPC21174
Remote Similarity	0.6712	NPC143977
Remote Similarity	0.6712	NPC472069
Remote Similarity	0.6712	NPC472062
Remote Similarity	0.6712	NPC472063
Remote Similarity	0.6699	NPC470205
Remote Similarity	0.6697	NPC472065
Remote Similarity	0.6696	NPC267811
Remote Similarity	0.6684	NPC40070
Remote Similarity	0.6667	NPC268966
Remote Similarity	0.6667	NPC477413
Remote Similarity	0.6667	NPC91895
Remote Similarity	0.6651	NPC284338
Remote Similarity	0.665	NPC139763
Remote Similarity	0.6636	NPC328318
Remote Similarity	0.6636	NPC227582
Remote Similarity	0.6636	NPC106824
Remote Similarity	0.6636	NPC328596
Remote Similarity	0.6617	NPC44773
Remote Similarity	0.6617	NPC215584
Remote Similarity	0.6601	NPC233380
Remote Similarity	0.6601	NPC71132
Remote Similarity	0.66	NPC316910
Remote Similarity	0.6595	NPC229893
Remote Similarity	0.6593	NPC473218
Remote Similarity	0.6593	NPC470702
Remote Similarity	0.6593	NPC153980
Remote Similarity	0.6593	NPC6865
Remote Similarity	0.659	NPC472116
Remote Similarity	0.6588	NPC21429
Remote Similarity	0.6583	NPC229055
Remote Similarity	0.6582	NPC100726
Remote Similarity	0.6577	NPC327592
Remote Similarity	0.6575	NPC74413
Remote Similarity	0.6573	NPC474259
Remote Similarity	0.6573	NPC23476
Remote Similarity	0.6573	NPC477415
Remote Similarity	0.6567	NPC293487
Remote Similarity	0.6564	NPC470703
Remote Similarity	0.6564	NPC86288
Remote Similarity	0.6553	NPC262338
Remote Similarity	0.6552	NPC317105
Remote Similarity	0.655	NPC27041
Remote Similarity	0.655	NPC74357
Remote Similarity	0.6549	NPC72956
Remote Similarity	0.6547	NPC317373
Remote Similarity	0.6545	NPC252338
Remote Similarity	0.6544	NPC157828
Remote Similarity	0.6544	NPC195239
Remote Similarity	0.6544	NPC202812
Remote Similarity	0.6533	NPC472070
Remote Similarity	0.6526	NPC118084
Remote Similarity	0.652	NPC115232
Remote Similarity	0.6517	NPC213914
Remote Similarity	0.6515	NPC471655
Remote Similarity	0.6514	NPC11445
Remote Similarity	0.6512	NPC154339
Remote Similarity	0.6498	NPC267343
Remote Similarity	0.6488	NPC478183
Remote Similarity	0.6486	NPC260900
Remote Similarity	0.6482	NPC472260
Remote Similarity	0.6482	NPC470233
Remote Similarity	0.6478	NPC469727
Remote Similarity	0.6476	NPC11126
Remote Similarity	0.6471	NPC274981
Remote Similarity	0.6468	NPC294693
Remote Similarity	0.6462	NPC117027
Remote Similarity	0.6455	NPC477044
Remote Similarity	0.6455	NPC477041
Remote Similarity	0.6453	NPC476817
Remote Similarity	0.645	NPC138842
Remote Similarity	0.645	NPC325903
Remote Similarity	0.6447	NPC471194
Remote Similarity	0.6447	NPC471193
Remote Similarity	0.6442	NPC161861
Remote Similarity	0.6435	NPC471192
Remote Similarity	0.6432	NPC228835
Remote Similarity	0.6432	NPC258480
Remote Similarity	0.6425	NPC32534
Remote Similarity	0.6422	NPC194881
Remote Similarity	0.6422	NPC478185
Remote Similarity	0.6416	NPC266249
Remote Similarity	0.6406	NPC138370
Remote Similarity	0.6404	NPC56765
Remote Similarity	0.64	NPC238457
Remote Similarity	0.6398	NPC213468
Remote Similarity	0.6398	NPC12649
Remote Similarity	0.6394	NPC201634
Remote Similarity	0.6393	NPC135950
Remote Similarity	0.639	NPC90723
Remote Similarity	0.6389	NPC321708
Remote Similarity	0.6389	NPC473666
Remote Similarity	0.6382	NPC321911
Remote Similarity	0.6381	NPC280852
Remote Similarity	0.6376	NPC318299
Remote Similarity	0.6372	NPC62749
Remote Similarity	0.6368	NPC15840
Remote Similarity	0.6368	NPC182940
Remote Similarity	0.6368	NPC79777
Remote Similarity	0.6368	NPC88110
Remote Similarity	0.6364	NPC470731
Remote Similarity	0.6364	NPC322064
Remote Similarity	0.636	NPC123839
Remote Similarity	0.6359	NPC472112
Remote Similarity	0.6356	NPC472259
Remote Similarity	0.6355	NPC110158
Remote Similarity	0.6351	NPC234987
Remote Similarity	0.6351	NPC268744
Remote Similarity	0.6351	NPC477045
Remote Similarity	0.6351	NPC103361
Remote Similarity	0.6351	NPC474318
Remote Similarity	0.6351	NPC474767
Remote Similarity	0.6351	NPC220797
Remote Similarity	0.6351	NPC475914
Remote Similarity	0.6351	NPC201266
Remote Similarity	0.6351	NPC153123
Remote Similarity	0.6348	NPC221100
Remote Similarity	0.6348	NPC317752
Remote Similarity	0.6348	NPC234078
Remote Similarity	0.6347	NPC477414
Remote Similarity	0.6347	NPC221726
Remote Similarity	0.6347	NPC225622
Remote Similarity	0.6346	NPC471943
Remote Similarity	0.6343	NPC278434
Remote Similarity	0.6341	NPC214106
Remote Similarity	0.634	NPC216612
Remote Similarity	0.6339	NPC57398
Remote Similarity	0.6337	NPC101350

Drug Structure

NPD6152 OpenBabel08211709092D 35 39 0 0 0 0 0 0 0 0999 V2000 8.9934 0.0400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8653 -3.5289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8209 -3.8237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6229 -1.8293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 -3.3898 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 -2.4326 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 7.5286 -0.9748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 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 2.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4491 -2.3926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3501 -1.9587 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 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7219 -2.2632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6472 -3.2604 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9888 -1.5830 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 -3.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.9534 -1.7415 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 8.5196 -0.8406 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2836 -0.6274 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 -0.0000 -1.0000 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 30 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 9 1 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 6 18 1 0 0 0 0 7 8 2 0 0 0 0 7 18 1 0 0 0 0 8 24 1 0 0 0 0 9 26 2 0 0 0 0 10 17 2 0 0 0 0 10 22 1 0 0 0 0 11 19 2 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 27 2 0 0 0 0 13 20 1 0 0 0 0 13 28 2 0 0 0 0 14 21 1 0 0 0 0 14 29 1 0 0 0 0 15 20 2 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 18 22 2 0 0 0 0 19 20 1 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 27 1 0 0 0 0 25 31 2 0 0 0 0 28 30 1 0 0 0 0 29 34 1 0 0 0 0 29 35 1 0 0 0 0 32 34 2 0 0 0 0 33 34 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000574
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	45142457
ChEBI
CAS Number

Drug Properties

Molecular Weight	471.14
ALogP	-0.5938
MLogP	3.22
XLogP	3.175
HDA	8
HBD	1
Rotatable Bonds	7
TPSA	115.22
RO5 Violation	0