NPASS drugs

Drug Information

Drug ID:	NPD6956
Drug Name:	Amg-900
Molecular Formula:	C28H21N7OS
Canonical SMILES:	Cc1csc(c1)c1nnc(c2c1cccc2)Nc1ccc(cc1)Oc1ncccc1c1cc[nH]c(=N)n1
Standard InCHI:	InChI=1S/C28H21N7OS/c1-17-15-24(37-16-17)25-20-5-2-3-6-21(20)26(35-34-25)32-18-8-10-19(11-9-18)36-27-22(7-4-13-30-27)23-12-14-31-28(29)33-23/h2-16H,1H3,(H,32,35)(H2,29,31,33)
Standard InCHIKey:	IVUGFMLRJOCGAS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6956

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	776
0.1-0.2	8640
0.2-0.3	5240
0.3-0.4	11998
0.4-0.5	2485
0.5-0.6	1519
0.6-0.7	229
0.7-0.8	3
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	0.7296	NPC476465
Intermediate Similarity	0.7033	NPC153467
Intermediate Similarity	0.7	NPC180504
Remote Similarity	0.6949	NPC285558
Remote Similarity	0.6917	NPC208284
Remote Similarity	0.6875	NPC39092
Remote Similarity	0.6838	NPC24802
Remote Similarity	0.6805	NPC123976
Remote Similarity	0.6805	NPC167860
Remote Similarity	0.6753	NPC76748
Remote Similarity	0.6736	NPC290689
Remote Similarity	0.6724	NPC92111
Remote Similarity	0.671	NPC296527
Remote Similarity	0.6709	NPC176538
Remote Similarity	0.668	NPC130570
Remote Similarity	0.6667	NPC287437
Remote Similarity	0.6667	NPC307963
Remote Similarity	0.6653	NPC213530
Remote Similarity	0.6653	NPC193267
Remote Similarity	0.664	NPC314954
Remote Similarity	0.664	NPC315822
Remote Similarity	0.6623	NPC222592
Remote Similarity	0.6623	NPC168486
Remote Similarity	0.6615	NPC295228
Remote Similarity	0.6609	NPC134079
Remote Similarity	0.6597	NPC476578
Remote Similarity	0.6597	NPC476582
Remote Similarity	0.6597	NPC4071
Remote Similarity	0.6543	NPC313189
Remote Similarity	0.6529	NPC476581
Remote Similarity	0.6529	NPC36229
Remote Similarity	0.6529	NPC16452
Remote Similarity	0.6524	NPC206251
Remote Similarity	0.6524	NPC74382
Remote Similarity	0.6506	NPC476041
Remote Similarity	0.6506	NPC304926
Remote Similarity	0.6502	NPC470164
Remote Similarity	0.6502	NPC323345
Remote Similarity	0.65	NPC19872
Remote Similarity	0.6498	NPC101543
Remote Similarity	0.6498	NPC469554
Remote Similarity	0.6496	NPC224327
Remote Similarity	0.6492	NPC470549
Remote Similarity	0.6483	NPC195268
Remote Similarity	0.6483	NPC133140
Remote Similarity	0.6478	NPC471603
Remote Similarity	0.6478	NPC296482
Remote Similarity	0.6478	NPC53069
Remote Similarity	0.6478	NPC202768
Remote Similarity	0.6473	NPC232727
Remote Similarity	0.6471	NPC251090
Remote Similarity	0.6466	NPC170114
Remote Similarity	0.6452	NPC266931
Remote Similarity	0.6449	NPC82548
Remote Similarity	0.6432	NPC329793
Remote Similarity	0.6432	NPC315957
Remote Similarity	0.6431	NPC132631
Remote Similarity	0.6431	NPC103687
Remote Similarity	0.6422	NPC176127
Remote Similarity	0.6408	NPC135549
Remote Similarity	0.6405	NPC31930
Remote Similarity	0.6402	NPC13880
Remote Similarity	0.6402	NPC242209
Remote Similarity	0.6393	NPC118832
Remote Similarity	0.6393	NPC165349
Remote Similarity	0.6393	NPC475070
Remote Similarity	0.6393	NPC274291
Remote Similarity	0.6393	NPC264166
Remote Similarity	0.6393	NPC329708
Remote Similarity	0.6393	NPC47059
Remote Similarity	0.6381	NPC56271
Remote Similarity	0.6378	NPC280272
Remote Similarity	0.6364	NPC121772
Remote Similarity	0.6364	NPC234197
Remote Similarity	0.6364	NPC477019
Remote Similarity	0.6352	NPC476138
Remote Similarity	0.6352	NPC245816
Remote Similarity	0.6345	NPC202605
Remote Similarity	0.6345	NPC171409
Remote Similarity	0.6345	NPC112206
Remote Similarity	0.6345	NPC96405
Remote Similarity	0.6345	NPC324149
Remote Similarity	0.6345	NPC99666
Remote Similarity	0.6321	NPC478011
Remote Similarity	0.6321	NPC478012
Remote Similarity	0.632	NPC476287
Remote Similarity	0.6307	NPC267928
Remote Similarity	0.6299	NPC314176
Remote Similarity	0.629	NPC174672
Remote Similarity	0.629	NPC201697
Remote Similarity	0.629	NPC476116
Remote Similarity	0.6286	NPC475774
Remote Similarity	0.6286	NPC223427
Remote Similarity	0.6279	NPC157931
Remote Similarity	0.6271	NPC171171
Remote Similarity	0.627	NPC469308
Remote Similarity	0.6255	NPC204717
Remote Similarity	0.625	NPC477111
Remote Similarity	0.625	NPC287208
Remote Similarity	0.6235	NPC477113
Remote Similarity	0.6235	NPC472099
Remote Similarity	0.6235	NPC472111
Remote Similarity	0.6229	NPC314002
Remote Similarity	0.6225	NPC174758
Remote Similarity	0.6221	NPC141053
Remote Similarity	0.622	NPC162484
Remote Similarity	0.6217	NPC316756
Remote Similarity	0.6215	NPC251160
Remote Similarity	0.6215	NPC26679
Remote Similarity	0.6213	NPC220765
Remote Similarity	0.6211	NPC310118
Remote Similarity	0.6207	NPC201508
Remote Similarity	0.6202	NPC245348
Remote Similarity	0.62	NPC188420
Remote Similarity	0.62	NPC5145
Remote Similarity	0.6198	NPC70259
Remote Similarity	0.6192	NPC471593
Remote Similarity	0.619	NPC162530
Remote Similarity	0.619	NPC271215
Remote Similarity	0.619	NPC149471
Remote Similarity	0.6189	NPC30540
Remote Similarity	0.6187	NPC314056
Remote Similarity	0.6186	NPC84478
Remote Similarity	0.6183	NPC329541
Remote Similarity	0.6181	NPC469727
Remote Similarity	0.6178	NPC26850
Remote Similarity	0.6178	NPC60006
Remote Similarity	0.6173	NPC77555
Remote Similarity	0.6172	NPC477533
Remote Similarity	0.6167	NPC177404
Remote Similarity	0.6163	NPC329747
Remote Similarity	0.6162	NPC26543
Remote Similarity	0.616	NPC185782
Remote Similarity	0.616	NPC255800
Remote Similarity	0.616	NPC96584
Remote Similarity	0.6157	NPC205934
Remote Similarity	0.6157	NPC43787
Remote Similarity	0.6151	NPC94157
Remote Similarity	0.6151	NPC48353
Remote Similarity	0.6151	NPC316981
Remote Similarity	0.6148	NPC72211
Remote Similarity	0.6139	NPC125597
Remote Similarity	0.6138	NPC267423
Remote Similarity	0.6135	NPC11464
Remote Similarity	0.6135	NPC471304
Remote Similarity	0.6135	NPC470020
Remote Similarity	0.6132	NPC194967
Remote Similarity	0.613	NPC252251
Remote Similarity	0.6128	NPC101350
Remote Similarity	0.6124	NPC216612
Remote Similarity	0.6123	NPC150447
Remote Similarity	0.6121	NPC478013
Remote Similarity	0.6115	NPC214980
Remote Similarity	0.6107	NPC209174
Remote Similarity	0.6104	NPC476518
Remote Similarity	0.6102	NPC235076
Remote Similarity	0.61	NPC322482
Remote Similarity	0.6098	NPC11017
Remote Similarity	0.6098	NPC470889
Remote Similarity	0.6094	NPC477609
Remote Similarity	0.6094	NPC23614
Remote Similarity	0.6094	NPC100079
Remote Similarity	0.6092	NPC187145
Remote Similarity	0.6092	NPC110151
Remote Similarity	0.6092	NPC257851
Remote Similarity	0.609	NPC235685
Remote Similarity	0.6089	NPC469440
Remote Similarity	0.6085	NPC478010
Remote Similarity	0.6085	NPC478009
Remote Similarity	0.6085	NPC60621
Remote Similarity	0.6085	NPC473317
Remote Similarity	0.6084	NPC475253
Remote Similarity	0.6084	NPC477531
Remote Similarity	0.6083	NPC472289
Remote Similarity	0.6078	NPC14651
Remote Similarity	0.6078	NPC121658
Remote Similarity	0.6078	NPC274982
Remote Similarity	0.6069	NPC471762
Remote Similarity	0.6069	NPC66777
Remote Similarity	0.6067	NPC11408
Remote Similarity	0.6063	NPC477610
Remote Similarity	0.6061	NPC196718
Remote Similarity	0.6061	NPC49547
Remote Similarity	0.6059	NPC171393
Remote Similarity	0.6059	NPC478081
Remote Similarity	0.6059	NPC295452
Remote Similarity	0.6059	NPC164228
Remote Similarity	0.6056	NPC475910
Remote Similarity	0.6054	NPC2497
Remote Similarity	0.6052	NPC111624
Remote Similarity	0.6051	NPC53534
Remote Similarity	0.6048	NPC475085
Remote Similarity	0.6048	NPC291535
Remote Similarity	0.6048	NPC475112
Remote Similarity	0.6047	NPC174049
Remote Similarity	0.6047	NPC77022
Remote Similarity	0.6047	NPC124636
Remote Similarity	0.6044	NPC26872
Remote Similarity	0.6043	NPC248454
Remote Similarity	0.6043	NPC184964

Drug Structure

NPD6956 OpenBabel08211711352D 40 45 0 0 0 0 0 0 0 0999 V2000 4.0875 2.6160 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 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 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 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 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 -1.7321 0.0000 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 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 2.0000 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 -6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 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 -3.4641 0.0000 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 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 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 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 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 -4.3301 3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 3.5000 0.0000 N 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 -5.1962 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 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 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 3 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 2 0 0 0 0 4 13 1 0 0 0 0 5 20 2 0 0 0 0 6 21 2 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 18 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 19 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 23 1 0 0 0 0 13 30 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 24 2 0 0 0 0 16 17 2 0 0 0 0 16 37 1 0 0 0 0 18 32 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 33 2 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 25 34 2 0 0 0 0 26 32 1 0 0 0 0 26 35 2 0 0 0 0 27 30 1 0 0 0 0 27 36 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 28 33 1 0 0 0 0 29 38 1 0 0 0 0 31 39 1 0 0 0 0 32 40 1 0 0 0 0 34 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002367
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24856041
ChEBI
CAS Number

Drug Properties

Molecular Weight	503.15
ALogP	-0.2118
MLogP	3.55
XLogP	7.089
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	136.41
RO5 Violation	1