NPASS drugs

Drug Information

Drug ID:	NPD7779
Drug Name:
Molecular Formula:	C33H35N11O4S
Canonical SMILES:	OC(=NCc1ccc(cc1)C(=N)N)[C@H]1N=C(O)[C@@H](Cc2nnn(c2)Cc2cc(Cn3cc(C1)nn3)ccc2)NS(=O)(=O)Cc1ccccc1
Standard InCHI:	InChI=1S/C33H35N11O4S/c34-31(35)26-11-9-22(10-12-26)16-36-32(45)29-14-27-19-43(41-38-27)17-24-7-4-8-25(13-24)18-44-20-28(39-42-44)15-30(33(46)37-29)40-49(47,48)21-23-5-2-1-3-6-23/h1-13,19-20,29-30,40H,14-18,21H2,(H3,34,35)(H,36,45)(H,37,46)/t29-,30+/m0/s1
Standard InCHIKey:	BKSCOHJNKDJECO-XZWHSSHBSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7779

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	394
0.1-0.2	4179
0.2-0.3	15498
0.3-0.4	6664
0.4-0.5	2455
0.5-0.6	1484
0.6-0.7	212
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	0.7129	NPC31385
Intermediate Similarity	0.7129	NPC75726
Intermediate Similarity	0.7129	NPC110602
Intermediate Similarity	0.7041	NPC15102
Remote Similarity	0.6995	NPC59269
Remote Similarity	0.6684	NPC63751
Remote Similarity	0.6667	NPC314603
Remote Similarity	0.6651	NPC166492
Remote Similarity	0.6651	NPC323927
Remote Similarity	0.6651	NPC473362
Remote Similarity	0.6632	NPC160105
Remote Similarity	0.6619	NPC193761
Remote Similarity	0.6606	NPC477715
Remote Similarity	0.6603	NPC23420
Remote Similarity	0.6603	NPC205254
Remote Similarity	0.6603	NPC303820
Remote Similarity	0.6603	NPC106771
Remote Similarity	0.6601	NPC321708
Remote Similarity	0.6587	NPC265576
Remote Similarity	0.6575	NPC477714
Remote Similarity	0.6571	NPC94211
Remote Similarity	0.6571	NPC475935
Remote Similarity	0.6571	NPC52909
Remote Similarity	0.6545	NPC135141
Remote Similarity	0.6545	NPC92796
Remote Similarity	0.6542	NPC314957
Remote Similarity	0.6528	NPC317105
Remote Similarity	0.652	NPC213629
Remote Similarity	0.6514	NPC250835
Remote Similarity	0.6498	NPC75634
Remote Similarity	0.6482	NPC248454
Remote Similarity	0.6476	NPC100321
Remote Similarity	0.6462	NPC474561
Remote Similarity	0.6462	NPC49954
Remote Similarity	0.6449	NPC475288
Remote Similarity	0.6443	NPC194640
Remote Similarity	0.6429	NPC473640
Remote Similarity	0.6429	NPC171317
Remote Similarity	0.6425	NPC473310
Remote Similarity	0.6425	NPC279918
Remote Similarity	0.6421	NPC325903
Remote Similarity	0.6419	NPC54420
Remote Similarity	0.6392	NPC470203
Remote Similarity	0.6392	NPC282231
Remote Similarity	0.6392	NPC225018
Remote Similarity	0.639	NPC17059
Remote Similarity	0.6387	NPC212376
Remote Similarity	0.6387	NPC211572
Remote Similarity	0.6387	NPC75540
Remote Similarity	0.6387	NPC80597
Remote Similarity	0.6387	NPC70922
Remote Similarity	0.6382	NPC471579
Remote Similarity	0.6376	NPC320968
Remote Similarity	0.6364	NPC478157
Remote Similarity	0.6364	NPC478028
Remote Similarity	0.636	NPC69843
Remote Similarity	0.6359	NPC162860
Remote Similarity	0.6355	NPC163055
Remote Similarity	0.635	NPC280852
Remote Similarity	0.6341	NPC94752
Remote Similarity	0.634	NPC470204
Remote Similarity	0.634	NPC122141
Remote Similarity	0.6339	NPC471506
Remote Similarity	0.6338	NPC475506
Remote Similarity	0.6335	NPC469763
Remote Similarity	0.6335	NPC73952
Remote Similarity	0.6335	NPC469765
Remote Similarity	0.6335	NPC259644
Remote Similarity	0.6335	NPC469786
Remote Similarity	0.6335	NPC25008
Remote Similarity	0.6335	NPC469760
Remote Similarity	0.633	NPC288838
Remote Similarity	0.6326	NPC473376
Remote Similarity	0.6321	NPC293917
Remote Similarity	0.6321	NPC469762
Remote Similarity	0.6321	NPC216643
Remote Similarity	0.6316	NPC53947
Remote Similarity	0.6309	NPC478029
Remote Similarity	0.6308	NPC155143
Remote Similarity	0.6306	NPC477114
Remote Similarity	0.63	NPC469938
Remote Similarity	0.6294	NPC54988
Remote Similarity	0.6293	NPC99939
Remote Similarity	0.6293	NPC308931
Remote Similarity	0.6286	NPC195314
Remote Similarity	0.6284	NPC478158
Remote Similarity	0.6276	NPC78375
Remote Similarity	0.6276	NPC469813
Remote Similarity	0.6276	NPC476446
Remote Similarity	0.6272	NPC476491
Remote Similarity	0.6269	NPC469785
Remote Similarity	0.6262	NPC62749
Remote Similarity	0.6261	NPC472027
Remote Similarity	0.625	NPC475070
Remote Similarity	0.6244	NPC473757
Remote Similarity	0.6233	NPC238945
Remote Similarity	0.6233	NPC476874
Remote Similarity	0.6227	NPC54981
Remote Similarity	0.6226	NPC227582
Remote Similarity	0.6215	NPC252338
Remote Similarity	0.6211	NPC469811
Remote Similarity	0.6201	NPC476492
Remote Similarity	0.6201	NPC6215
Remote Similarity	0.6198	NPC216713
Remote Similarity	0.6193	NPC311276
Remote Similarity	0.619	NPC473342
Remote Similarity	0.619	NPC477166
Remote Similarity	0.619	NPC324149
Remote Similarity	0.619	NPC314372
Remote Similarity	0.619	NPC304187
Remote Similarity	0.619	NPC477167
Remote Similarity	0.6188	NPC251936
Remote Similarity	0.6186	NPC469308
Remote Similarity	0.6184	NPC98371
Remote Similarity	0.6184	NPC474707
Remote Similarity	0.6184	NPC313884
Remote Similarity	0.6181	NPC201700
Remote Similarity	0.6178	NPC321911
Remote Similarity	0.6176	NPC300688
Remote Similarity	0.6171	NPC282247
Remote Similarity	0.6165	NPC165495
Remote Similarity	0.6161	NPC304926
Remote Similarity	0.6161	NPC476041
Remote Similarity	0.6158	NPC68354
Remote Similarity	0.6158	NPC63545
Remote Similarity	0.6154	NPC72956
Remote Similarity	0.6154	NPC317030
Remote Similarity	0.615	NPC229332
Remote Similarity	0.615	NPC194411
Remote Similarity	0.6147	NPC326363
Remote Similarity	0.6146	NPC233936
Remote Similarity	0.6146	NPC105818
Remote Similarity	0.6146	NPC24678
Remote Similarity	0.6144	NPC477861
Remote Similarity	0.6136	NPC107077
Remote Similarity	0.6136	NPC223791
Remote Similarity	0.6126	NPC470111
Remote Similarity	0.6126	NPC201380
Remote Similarity	0.6126	NPC153980
Remote Similarity	0.6126	NPC179787
Remote Similarity	0.6126	NPC471957
Remote Similarity	0.6126	NPC6865
Remote Similarity	0.6124	NPC173028
Remote Similarity	0.6124	NPC65215
Remote Similarity	0.6122	NPC230869
Remote Similarity	0.6121	NPC131887
Remote Similarity	0.6117	NPC48938
Remote Similarity	0.6111	NPC325976
Remote Similarity	0.6111	NPC478184
Remote Similarity	0.6111	NPC40779
Remote Similarity	0.6109	NPC5145
Remote Similarity	0.6099	NPC54744
Remote Similarity	0.6095	NPC95783
Remote Similarity	0.6091	NPC71238
Remote Similarity	0.6091	NPC153400
Remote Similarity	0.6091	NPC44773
Remote Similarity	0.6091	NPC215584
Remote Similarity	0.6087	NPC108011
Remote Similarity	0.6087	NPC228835
Remote Similarity	0.6087	NPC472294
Remote Similarity	0.6085	NPC477977
Remote Similarity	0.6085	NPC190296
Remote Similarity	0.6078	NPC151939
Remote Similarity	0.6077	NPC204565
Remote Similarity	0.6071	NPC129721
Remote Similarity	0.6071	NPC469897
Remote Similarity	0.607	NPC91895
Remote Similarity	0.6066	NPC473763
Remote Similarity	0.6066	NPC117244
Remote Similarity	0.6062	NPC281049
Remote Similarity	0.6059	NPC149155
Remote Similarity	0.6059	NPC110500
Remote Similarity	0.6059	NPC203468
Remote Similarity	0.6059	NPC37423
Remote Similarity	0.6059	NPC275305
Remote Similarity	0.6059	NPC28945
Remote Similarity	0.6058	NPC280290
Remote Similarity	0.6056	NPC157828
Remote Similarity	0.6056	NPC195239
Remote Similarity	0.6054	NPC471193
Remote Similarity	0.6054	NPC471194
Remote Similarity	0.6052	NPC476451
Remote Similarity	0.6049	NPC215795
Remote Similarity	0.6049	NPC176199
Remote Similarity	0.6049	NPC283219
Remote Similarity	0.6049	NPC141377
Remote Similarity	0.6044	NPC471192
Remote Similarity	0.6043	NPC19170
Remote Similarity	0.6041	NPC41257
Remote Similarity	0.604	NPC263117
Remote Similarity	0.604	NPC242872
Remote Similarity	0.604	NPC125181
Remote Similarity	0.6034	NPC56109
Remote Similarity	0.6034	NPC191382
Remote Similarity	0.6033	NPC471564
Remote Similarity	0.6032	NPC469766
Remote Similarity	0.603	NPC478182
Remote Similarity	0.6029	NPC267885
Remote Similarity	0.6029	NPC235684
Remote Similarity	0.6028	NPC11445

Drug Structure

NPD7779 OpenBabel08211712032D 55 60 0 0 1 0 0 0 0 0999 V2000 -2.5000 -2.5981 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 -3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0247 4.3899 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 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3686 4.0373 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5345 4.3408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9993 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -2.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8654 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 3.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8207 0.7886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.0280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6685 3.1180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 3.8295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1364 1.6287 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.1180 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 3.9993 -2.3090 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 3.3073 3.5485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 3.9271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -3.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3073 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6738 2.5900 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 0.6910 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5974 -3.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2673 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 1.0695 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5974 -4.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 -3.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1333 -0.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 0.7886 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5193 1.6852 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 2.5900 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 2.8613 2.6249 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5039 3.0692 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8607 2.5900 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2272 3.5485 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 0.3035 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 5.7314 -5.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4634 -5.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3295 -3.8090 0.0000 H 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 1.4013 -1.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9265 -0.6362 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 5 23 2 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 25 2 0 0 0 0 9 11 1 0 0 0 0 9 22 2 0 0 0 0 10 12 2 0 0 0 0 10 22 1 0 0 0 0 11 26 2 0 0 0 0 12 26 1 0 0 0 0 13 24 2 0 0 0 0 13 25 1 0 0 0 0 14 27 1 0 0 0 0 14 29 1 0 0 0 0 15 28 1 0 0 0 0 15 30 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 24 1 0 0 0 0 17 43 1 0 0 0 0 18 25 1 0 0 0 0 18 44 1 0 0 0 0 19 27 2 0 0 0 0 19 43 1 0 0 0 0 20 28 2 0 0 0 0 20 44 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 26 31 1 0 0 0 0 27 38 1 0 0 0 0 28 39 1 0 0 0 0 29 32 1 1 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 40 1 6 0 0 0 31 34 1 0 0 0 0 31 35 2 0 0 0 0 32 36 2 3 0 0 0 32 45 1 0 0 0 0 33 37 2 3 0 0 0 33 46 1 0 0 0 0 34 50 1 0 0 0 0 34 51 1 0 0 0 0 35 52 1 0 0 0 0 38 41 2 0 0 0 0 39 42 2 0 0 0 0 40 49 1 0 0 0 0 40 53 1 0 0 0 0 41 43 1 0 0 0 0 42 44 1 0 0 0 0 45 54 1 0 0 0 0 46 55 1 0 0 0 0 47 49 2 0 0 0 0 48 49 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB018008
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56599309
ChEBI
CAS Number

Drug Properties

Molecular Weight	681.26
ALogP	-1.5307
MLogP	3.33
XLogP	5.216
HDA	15
HBD	5
Rotatable Bonds	11
TPSA	231.02
RO5 Violation	2