NPASS drugs

Drug Information

Drug ID:	NPD6450
Drug Name:	Mgcd-265
Molecular Formula:	C26H20FN5O2S2
Canonical SMILES:	SC(=Nc1ccc(c(c1)F)Oc1ccnc2c1sc(c2)c1ncn(c1)C)N=C(Cc1ccccc1)O
Standard InCHI:	InChI=1S/C26H20FN5O2S2/c1-32-14-20(29-15-32)23-13-19-25(36-23)22(9-10-28-19)34-21-8-7-17(12-18(21)27)30-26(35)31-24(33)11-16-5-3-2-4-6-16/h2-10,12-15H,11H2,1H3,(H2,30,31,33,35)
Standard InCHIKey:	UFICVEHDQUKCEA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6450

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	599
0.1-0.2	6727
0.2-0.3	6767
0.3-0.4	12052
0.4-0.5	2913
0.5-0.6	1527
0.6-0.7	299
0.7-0.8	6
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	0.7695	NPC39092
Intermediate Similarity	0.7342	NPC134079
Intermediate Similarity	0.7265	NPC242923
Intermediate Similarity	0.7175	NPC206251
Intermediate Similarity	0.7175	NPC74382
Intermediate Similarity	0.7161	NPC471603
Remote Similarity	0.6991	NPC224327
Remote Similarity	0.6983	NPC308906
Remote Similarity	0.6976	NPC160666
Remote Similarity	0.6939	NPC130570
Remote Similarity	0.6917	NPC471614
Remote Similarity	0.6906	NPC222592
Remote Similarity	0.6906	NPC168486
Remote Similarity	0.6902	NPC316756
Remote Similarity	0.6877	NPC30540
Remote Similarity	0.6853	NPC267928
Remote Similarity	0.6844	NPC193267
Remote Similarity	0.6844	NPC213530
Remote Similarity	0.6842	NPC472289
Remote Similarity	0.6836	NPC477795
Remote Similarity	0.6836	NPC477805
Remote Similarity	0.6836	NPC477796
Remote Similarity	0.6836	NPC477806
Remote Similarity	0.6827	NPC314954
Remote Similarity	0.6818	NPC41982
Remote Similarity	0.6815	NPC153467
Remote Similarity	0.678	NPC150447
Remote Similarity	0.6778	NPC82548
Remote Similarity	0.6778	NPC287208
Remote Similarity	0.675	NPC174672
Remote Similarity	0.6737	NPC469308
Remote Similarity	0.6722	NPC167860
Remote Similarity	0.6722	NPC123976
Remote Similarity	0.672	NPC187145
Remote Similarity	0.6719	NPC141053
Remote Similarity	0.6712	NPC14651
Remote Similarity	0.6712	NPC121658
Remote Similarity	0.6695	NPC19872
Remote Similarity	0.6695	NPC280638
Remote Similarity	0.6695	NPC176538
Remote Similarity	0.6681	NPC475774
Remote Similarity	0.668	NPC174758
Remote Similarity	0.6667	NPC476518
Remote Similarity	0.6667	NPC295452
Remote Similarity	0.6667	NPC171393
Remote Similarity	0.6653	NPC475070
Remote Similarity	0.6653	NPC310118
Remote Similarity	0.6652	NPC161887
Remote Similarity	0.6652	NPC219963
Remote Similarity	0.6652	NPC266551
Remote Similarity	0.6641	NPC472031
Remote Similarity	0.6641	NPC472067
Remote Similarity	0.6641	NPC472066
Remote Similarity	0.6627	NPC315822
Remote Similarity	0.6626	NPC304926
Remote Similarity	0.6626	NPC476041
Remote Similarity	0.6614	NPC101543
Remote Similarity	0.6614	NPC469554
Remote Similarity	0.6597	NPC232727
Remote Similarity	0.6573	NPC250178
Remote Similarity	0.6565	NPC472068
Remote Similarity	0.6556	NPC472111
Remote Similarity	0.6553	NPC56271
Remote Similarity	0.6552	NPC472434
Remote Similarity	0.6548	NPC132631
Remote Similarity	0.6548	NPC103687
Remote Similarity	0.6542	NPC223427
Remote Similarity	0.6538	NPC324149
Remote Similarity	0.6537	NPC295228
Remote Similarity	0.6533	NPC111624
Remote Similarity	0.6522	NPC110151
Remote Similarity	0.6518	NPC274982
Remote Similarity	0.6516	NPC5145
Remote Similarity	0.6515	NPC285558
Remote Similarity	0.65	NPC211813
Remote Similarity	0.6492	NPC12100
Remote Similarity	0.6485	NPC121772
Remote Similarity	0.6485	NPC315957
Remote Similarity	0.6475	NPC469589
Remote Similarity	0.6473	NPC200836
Remote Similarity	0.6471	NPC25899
Remote Similarity	0.6471	NPC115595
Remote Similarity	0.6463	NPC26679
Remote Similarity	0.6454	NPC60621
Remote Similarity	0.6452	NPC8022
Remote Similarity	0.6452	NPC470799
Remote Similarity	0.6446	NPC118832
Remote Similarity	0.6446	NPC47059
Remote Similarity	0.6446	NPC165349
Remote Similarity	0.6446	NPC274291
Remote Similarity	0.6446	NPC264166
Remote Similarity	0.6446	NPC329708
Remote Similarity	0.6444	NPC187558
Remote Similarity	0.6441	NPC84853
Remote Similarity	0.6441	NPC177404
Remote Similarity	0.6441	NPC307963
Remote Similarity	0.6437	NPC99891
Remote Similarity	0.6437	NPC476287
Remote Similarity	0.6435	NPC144114
Remote Similarity	0.6435	NPC477891
Remote Similarity	0.6434	NPC476465
Remote Similarity	0.6423	NPC208284
Remote Similarity	0.6422	NPC20249
Remote Similarity	0.6408	NPC185782
Remote Similarity	0.6407	NPC74619
Remote Similarity	0.6405	NPC476138
Remote Similarity	0.6405	NPC245816
Remote Similarity	0.6405	NPC53144
Remote Similarity	0.6402	NPC239954
Remote Similarity	0.6397	NPC112206
Remote Similarity	0.6397	NPC202605
Remote Similarity	0.6391	NPC26543
Remote Similarity	0.6386	NPC170114
Remote Similarity	0.6382	NPC113369
Remote Similarity	0.6382	NPC290689
Remote Similarity	0.6379	NPC36229
Remote Similarity	0.6379	NPC476581
Remote Similarity	0.6379	NPC470500
Remote Similarity	0.6379	NPC16452
Remote Similarity	0.6375	NPC18487
Remote Similarity	0.6372	NPC164664
Remote Similarity	0.6371	NPC198673
Remote Similarity	0.6371	NPC226202
Remote Similarity	0.6368	NPC48192
Remote Similarity	0.636	NPC317054
Remote Similarity	0.636	NPC101350
Remote Similarity	0.6356	NPC92111
Remote Similarity	0.6353	NPC2497
Remote Similarity	0.6353	NPC91868
Remote Similarity	0.6353	NPC63971
Remote Similarity	0.6352	NPC49051
Remote Similarity	0.6347	NPC472436
Remote Similarity	0.6345	NPC470549
Remote Similarity	0.6333	NPC168911
Remote Similarity	0.6331	NPC96405
Remote Similarity	0.6331	NPC171409
Remote Similarity	0.6331	NPC202768
Remote Similarity	0.6331	NPC472098
Remote Similarity	0.6331	NPC53069
Remote Similarity	0.6331	NPC296482
Remote Similarity	0.6328	NPC107160
Remote Similarity	0.6324	NPC17305
Remote Similarity	0.6322	NPC235685
Remote Similarity	0.6318	NPC251090
Remote Similarity	0.6316	NPC208060
Remote Similarity	0.6314	NPC76748
Remote Similarity	0.631	NPC63109
Remote Similarity	0.6307	NPC476582
Remote Similarity	0.6307	NPC4071
Remote Similarity	0.6307	NPC476578
Remote Similarity	0.6306	NPC26850
Remote Similarity	0.6305	NPC266931
Remote Similarity	0.6296	NPC472435
Remote Similarity	0.6289	NPC60006
Remote Similarity	0.6286	NPC476121
Remote Similarity	0.6286	NPC476124
Remote Similarity	0.6281	NPC477019
Remote Similarity	0.6274	NPC477861
Remote Similarity	0.6271	NPC296527
Remote Similarity	0.6269	NPC180504
Remote Similarity	0.6266	NPC212213
Remote Similarity	0.6261	NPC195268
Remote Similarity	0.6261	NPC133140
Remote Similarity	0.626	NPC313189
Remote Similarity	0.626	NPC135549
Remote Similarity	0.6255	NPC21461
Remote Similarity	0.6255	NPC31930
Remote Similarity	0.625	NPC85273
Remote Similarity	0.625	NPC249662
Remote Similarity	0.6245	NPC24802
Remote Similarity	0.624	NPC471080
Remote Similarity	0.624	NPC287437
Remote Similarity	0.624	NPC469592
Remote Similarity	0.6234	NPC283152
Remote Similarity	0.6229	NPC66083
Remote Similarity	0.6226	NPC214980
Remote Similarity	0.6224	NPC477633
Remote Similarity	0.6207	NPC470889
Remote Similarity	0.6203	NPC110741
Remote Similarity	0.6202	NPC6215
Remote Similarity	0.6201	NPC476686
Remote Similarity	0.6201	NPC476688
Remote Similarity	0.6201	NPC105758
Remote Similarity	0.6192	NPC99666
Remote Similarity	0.619	NPC288943
Remote Similarity	0.6187	NPC245348
Remote Similarity	0.6185	NPC11464
Remote Similarity	0.6184	NPC278874
Remote Similarity	0.6179	NPC257511
Remote Similarity	0.6178	NPC285635
Remote Similarity	0.6175	NPC282247
Remote Similarity	0.6173	NPC314056
Remote Similarity	0.6173	NPC476167
Remote Similarity	0.6171	NPC26872
Remote Similarity	0.6169	NPC470931
Remote Similarity	0.6167	NPC289786
Remote Similarity	0.6167	NPC471178
Remote Similarity	0.616	NPC254762
Remote Similarity	0.6157	NPC477533
Remote Similarity	0.6154	NPC470164

Drug Structure

NPD6450 OpenBabel08211710072D 38 42 0 0 0 0 0 0 0 0999 V2000 -3.9356 1.8968 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3434 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4773 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7453 -3.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6113 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -1.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -1.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -2.6910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 -0.1910 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1756 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -3.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -3.1910 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1266 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8793 -1.6910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -1.1910 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 -1.6910 0.0000 S 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 8.7453 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -1.1910 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 16 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 17 1 0 0 0 0 8 21 1 0 0 0 0 9 10 2 0 0 0 0 9 22 1 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 24 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 23 2 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 29 2 0 0 0 0 15 32 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 27 1 0 0 0 0 19 25 1 0 0 0 0 19 28 2 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 34 1 0 0 0 0 22 25 2 0 0 0 0 22 34 1 0 0 0 0 23 36 1 0 0 0 0 24 31 2 3 0 0 0 24 33 1 0 0 0 0 25 36 1 0 0 0 0 26 30 2 3 0 0 0 26 31 1 0 0 0 0 26 35 1 0 0 0 0 33 37 1 0 0 0 0 35 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002525
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24901704
ChEBI
CAS Number

Drug Properties

Molecular Weight	517.10
ALogP	1.4028
MLogP	3.22
XLogP	6.78
HDA	6
HBD	1
Rotatable Bonds	11
TPSA	151.93
RO5 Violation	1