NPASS drugs

Drug Information

Drug ID:	NPD7063
Drug Name:
Molecular Formula:	C28H33FN4S
Canonical SMILES:	CCN(c1ccc(cc1SC)C(C)C)c1nc(cc(n1)C)N1CCC(=CC1)c1cccc(c1)F
Standard InCHI:	InChI=1S/C28H33FN4S/c1-6-33(25-11-10-22(19(2)3)18-26(25)34-5)28-30-20(4)16-27(31-28)32-14-12-21(13-15-32)23-8-7-9-24(29)17-23/h7-12,16-19H,6,13-15H2,1-5H3
Standard InCHIKey:	DDSMCPASYQDKFS-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7063

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	876
0.1-0.2	9433
0.2-0.3	14462
0.3-0.4	3112
0.4-0.5	2078
0.5-0.6	836
0.6-0.7	92
0.7-0.8	1
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	0.7245	NPC469308
Remote Similarity	0.672	NPC317054
Remote Similarity	0.6705	NPC251722
Remote Similarity	0.6705	NPC314102
Remote Similarity	0.6557	NPC120070
Remote Similarity	0.6488	NPC122718
Remote Similarity	0.6484	NPC148592
Remote Similarity	0.6467	NPC476219
Remote Similarity	0.6464	NPC114209
Remote Similarity	0.6459	NPC66699
Remote Similarity	0.6452	NPC475990
Remote Similarity	0.6425	NPC20144
Remote Similarity	0.6425	NPC320863
Remote Similarity	0.6413	NPC161108
Remote Similarity	0.6412	NPC476140
Remote Similarity	0.6411	NPC175916
Remote Similarity	0.6406	NPC208060
Remote Similarity	0.6402	NPC2165
Remote Similarity	0.6402	NPC195507
Remote Similarity	0.6378	NPC476297
Remote Similarity	0.6368	NPC124636
Remote Similarity	0.6359	NPC470233
Remote Similarity	0.6354	NPC476688
Remote Similarity	0.6354	NPC476686
Remote Similarity	0.6354	NPC204141
Remote Similarity	0.6354	NPC105758
Remote Similarity	0.6338	NPC193370
Remote Similarity	0.6337	NPC473417
Remote Similarity	0.6325	NPC162689
Remote Similarity	0.6325	NPC54102
Remote Similarity	0.6322	NPC101165
Remote Similarity	0.6313	NPC59084
Remote Similarity	0.6294	NPC477891
Remote Similarity	0.6284	NPC21605
Remote Similarity	0.6278	NPC473868
Remote Similarity	0.6278	NPC63157
Remote Similarity	0.6277	NPC221786
Remote Similarity	0.6277	NPC474880
Remote Similarity	0.6265	NPC81561
Remote Similarity	0.625	NPC215519
Remote Similarity	0.625	NPC278874
Remote Similarity	0.6243	NPC229173
Remote Similarity	0.6218	NPC91895
Remote Similarity	0.6216	NPC33421
Remote Similarity	0.6212	NPC144114
Remote Similarity	0.6205	NPC476566
Remote Similarity	0.6205	NPC148140
Remote Similarity	0.6201	NPC169433
Remote Similarity	0.619	NPC300238
Remote Similarity	0.6186	NPC201634
Remote Similarity	0.6182	NPC288232
Remote Similarity	0.6167	NPC104483
Remote Similarity	0.6167	NPC316811
Remote Similarity	0.6167	NPC32002
Remote Similarity	0.6167	NPC315348
Remote Similarity	0.6145	NPC125746
Remote Similarity	0.6138	NPC316910
Remote Similarity	0.6133	NPC2949
Remote Similarity	0.6129	NPC40070
Remote Similarity	0.6126	NPC470203
Remote Similarity	0.6124	NPC198988
Remote Similarity	0.6108	NPC255909
Remote Similarity	0.6108	NPC313449
Remote Similarity	0.6099	NPC88121
Remote Similarity	0.6093	NPC147810
Remote Similarity	0.6087	NPC86288
Remote Similarity	0.6085	NPC51054
Remote Similarity	0.608	NPC22079
Remote Similarity	0.6077	NPC88097
Remote Similarity	0.6073	NPC470204
Remote Similarity	0.6073	NPC173344
Remote Similarity	0.6073	NPC122141
Remote Similarity	0.607	NPC21429
Remote Similarity	0.6066	NPC477977
Remote Similarity	0.6054	NPC143872
Remote Similarity	0.6053	NPC193740
Remote Similarity	0.6051	NPC474897
Remote Similarity	0.6051	NPC164664
Remote Similarity	0.6045	NPC149014
Remote Similarity	0.6042	NPC224632
Remote Similarity	0.6042	NPC225018
Remote Similarity	0.6029	NPC103119
Remote Similarity	0.6022	NPC321617
Remote Similarity	0.6021	NPC318065
Remote Similarity	0.6021	NPC206819
Remote Similarity	0.6021	NPC474791
Remote Similarity	0.6021	NPC56765
Remote Similarity	0.6021	NPC6436
Remote Similarity	0.602	NPC471609
Remote Similarity	0.6012	NPC192209
Remote Similarity	0.6	NPC469525
Remote Similarity	0.6	NPC164228
Remote Similarity	0.6	NPC325252
Remote Similarity	0.5991	NPC77022
Remote Similarity	0.5989	NPC282398
Remote Similarity	0.5989	NPC69914
Remote Similarity	0.598	NPC254762
Remote Similarity	0.5967	NPC150259
Remote Similarity	0.5964	NPC216221
Remote Similarity	0.5961	NPC476341
Remote Similarity	0.5956	NPC115611
Remote Similarity	0.5956	NPC284635
Remote Similarity	0.5955	NPC475450
Remote Similarity	0.5955	NPC179365
Remote Similarity	0.5955	NPC471322
Remote Similarity	0.5954	NPC46358
Remote Similarity	0.5951	NPC472289
Remote Similarity	0.5943	NPC75999
Remote Similarity	0.5941	NPC91958
Remote Similarity	0.594	NPC39092
Remote Similarity	0.5936	NPC470111
Remote Similarity	0.5932	NPC476131
Remote Similarity	0.5931	NPC141612
Remote Similarity	0.5931	NPC135601
Remote Similarity	0.5931	NPC17273
Remote Similarity	0.5928	NPC478182
Remote Similarity	0.5928	NPC247987
Remote Similarity	0.5926	NPC470823
Remote Similarity	0.5926	NPC469975
Remote Similarity	0.592	NPC476322
Remote Similarity	0.5914	NPC285731
Remote Similarity	0.5912	NPC216159
Remote Similarity	0.5907	NPC215584
Remote Similarity	0.5907	NPC44773
Remote Similarity	0.5899	NPC475428
Remote Similarity	0.5896	NPC329825
Remote Similarity	0.5895	NPC138842
Remote Similarity	0.589	NPC471603
Remote Similarity	0.5887	NPC158055
Remote Similarity	0.5886	NPC273714
Remote Similarity	0.5885	NPC469897
Remote Similarity	0.5885	NPC167635
Remote Similarity	0.5882	NPC297486
Remote Similarity	0.5882	NPC478186
Remote Similarity	0.5882	NPC240136
Remote Similarity	0.5882	NPC471402
Remote Similarity	0.5876	NPC478185
Remote Similarity	0.5873	NPC53947
Remote Similarity	0.587	NPC469767
Remote Similarity	0.587	NPC469768
Remote Similarity	0.587	NPC469779
Remote Similarity	0.587	NPC469783
Remote Similarity	0.587	NPC469761
Remote Similarity	0.587	NPC469784
Remote Similarity	0.587	NPC469780
Remote Similarity	0.5868	NPC187036
Remote Similarity	0.5862	NPC290094
Remote Similarity	0.5852	NPC250361
Remote Similarity	0.585	NPC280852
Remote Similarity	0.5847	NPC476433
Remote Similarity	0.5847	NPC476528
Remote Similarity	0.5846	NPC317105
Remote Similarity	0.5846	NPC90723
Remote Similarity	0.5843	NPC473587
Remote Similarity	0.5842	NPC216713
Remote Similarity	0.5838	NPC48564
Remote Similarity	0.5838	NPC469766
Remote Similarity	0.5838	NPC182570
Remote Similarity	0.5838	NPC265605
Remote Similarity	0.5833	NPC285923
Remote Similarity	0.5833	NPC476464
Remote Similarity	0.5833	NPC473930
Remote Similarity	0.5829	NPC470440
Remote Similarity	0.5829	NPC314557
Remote Similarity	0.5825	NPC255229
Remote Similarity	0.5825	NPC81229
Remote Similarity	0.5821	NPC248454
Remote Similarity	0.5815	NPC73767
Remote Similarity	0.5815	NPC110126
Remote Similarity	0.5812	NPC325903
Remote Similarity	0.5812	NPC200214
Remote Similarity	0.5808	NPC194411
Remote Similarity	0.58	NPC297034
Remote Similarity	0.58	NPC189812
Remote Similarity	0.58	NPC329688
Remote Similarity	0.5795	NPC252794
Remote Similarity	0.5795	NPC194881
Remote Similarity	0.5789	NPC2497
Remote Similarity	0.5787	NPC473762
Remote Similarity	0.5787	NPC287895
Remote Similarity	0.5787	NPC9856
Remote Similarity	0.5787	NPC49217
Remote Similarity	0.5784	NPC476521
Remote Similarity	0.5784	NPC238499
Remote Similarity	0.5781	NPC38736
Remote Similarity	0.5778	NPC256893
Remote Similarity	0.5776	NPC291610
Remote Similarity	0.5774	NPC314141
Remote Similarity	0.5774	NPC296163
Remote Similarity	0.5773	NPC293487
Remote Similarity	0.5771	NPC315715
Remote Similarity	0.5771	NPC130570
Remote Similarity	0.5769	NPC296437
Remote Similarity	0.5767	NPC477134
Remote Similarity	0.5767	NPC477974
Remote Similarity	0.5767	NPC179787
Remote Similarity	0.5767	NPC201380
Remote Similarity	0.5767	NPC471957
Remote Similarity	0.5765	NPC21174
Remote Similarity	0.5765	NPC478184

Drug Structure

NPD7063 OpenBabel08211711362D 34 37 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 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 -1.7321 -3.0000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 C 0 0 0 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 2.5981 -0.5000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 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 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 20 1 0 0 0 0 5 34 1 0 0 0 0 6 33 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 23 1 0 0 0 0 9 24 2 0 0 0 0 10 11 2 0 0 0 0 10 22 1 0 0 0 0 11 25 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 14 32 1 0 0 0 0 15 32 1 0 0 0 0 16 20 2 0 0 0 0 16 27 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 2 0 0 0 0 18 26 1 0 0 0 0 19 22 1 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 24 29 1 0 0 0 0 25 26 2 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 31 2 0 0 0 0 27 32 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000481
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9849313
ChEBI
CAS Number

Drug Properties

Molecular Weight	476.24
ALogP	3.1151
MLogP	3.88
XLogP	8.363
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	57.56
RO5 Violation	1