NPASS drugs

Drug Information

Drug ID:	NPD6459
Drug Name:	Ag-13958
Molecular Formula:	C26H22FN7O
Canonical SMILES:	Cc1nn(c(c1)C(=O)Nc1cc(ccc1F)Nc1ccc2c(c1)n[nH]c2/C=C/c1ccccn1)C
Standard InCHI:	InChI=1S/C26H22FN7O/c1-16-13-25(34(2)33-16)26(35)30-24-15-19(7-10-21(24)27)29-18-6-9-20-22(31-32-23(20)14-18)11-8-17-5-3-4-12-28-17/h3-15,29H,1-2H3,(H,30,35)(H,31,32)/b11-8+
Standard InCHIKey:	JXSVVZKPEDIRTN-DHZHZOJOSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6459

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	580
0.1-0.2	8453
0.2-0.3	14258
0.3-0.4	4155
0.4-0.5	1294
0.5-0.6	1359
0.6-0.7	721
0.7-0.8	69
0.8-0.85	1
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	0.802	NPC317701
Intermediate Similarity	0.7929	NPC326422
Intermediate Similarity	0.7755	NPC308931
Intermediate Similarity	0.7755	NPC99939
Intermediate Similarity	0.7739	NPC476460
Intermediate Similarity	0.7708	NPC471579
Intermediate Similarity	0.7574	NPC304203
Intermediate Similarity	0.7538	NPC284775
Intermediate Similarity	0.7513	NPC191415
Intermediate Similarity	0.7487	NPC133003
Intermediate Similarity	0.7475	NPC470205
Intermediate Similarity	0.7463	NPC167710
Intermediate Similarity	0.7437	NPC477003
Intermediate Similarity	0.7435	NPC317105
Intermediate Similarity	0.7426	NPC324091
Intermediate Similarity	0.7387	NPC102755
Intermediate Similarity	0.7286	NPC16659
Intermediate Similarity	0.7277	NPC116555
Intermediate Similarity	0.7273	NPC157583
Intermediate Similarity	0.7273	NPC237188
Intermediate Similarity	0.7254	NPC478182
Intermediate Similarity	0.7248	NPC267811
Intermediate Similarity	0.7236	NPC265710
Intermediate Similarity	0.7225	NPC201266
Intermediate Similarity	0.7225	NPC474318
Intermediate Similarity	0.7225	NPC220797
Intermediate Similarity	0.7225	NPC153123
Intermediate Similarity	0.7225	NPC268744
Intermediate Similarity	0.7225	NPC475914
Intermediate Similarity	0.7208	NPC161861
Intermediate Similarity	0.7208	NPC252572
Intermediate Similarity	0.7206	NPC103119
Intermediate Similarity	0.7202	NPC478185
Intermediate Similarity	0.7196	NPC472260
Intermediate Similarity	0.7194	NPC471943
Intermediate Similarity	0.7192	NPC135601
Intermediate Similarity	0.7192	NPC94752
Intermediate Similarity	0.7192	NPC17273
Intermediate Similarity	0.7192	NPC141612
Intermediate Similarity	0.719	NPC77241
Intermediate Similarity	0.719	NPC166209
Intermediate Similarity	0.719	NPC13456
Intermediate Similarity	0.719	NPC269203
Intermediate Similarity	0.7186	NPC473380
Intermediate Similarity	0.7186	NPC240088
Intermediate Similarity	0.7184	NPC216550
Intermediate Similarity	0.7177	NPC34837
Intermediate Similarity	0.7165	NPC478184
Intermediate Similarity	0.7163	NPC128244
Intermediate Similarity	0.7143	NPC53947
Intermediate Similarity	0.7136	NPC280852
Intermediate Similarity	0.7098	NPC293487
Intermediate Similarity	0.7098	NPC135141
Intermediate Similarity	0.7098	NPC92796
Intermediate Similarity	0.7094	NPC21429
Intermediate Similarity	0.7074	NPC288838
Intermediate Similarity	0.7068	NPC325903
Intermediate Similarity	0.7064	NPC473218
Intermediate Similarity	0.7064	NPC470702
Intermediate Similarity	0.7062	NPC237414
Intermediate Similarity	0.705	NPC151635
Intermediate Similarity	0.7048	NPC227582
Intermediate Similarity	0.7047	NPC216643
Intermediate Similarity	0.7039	NPC255909
Intermediate Similarity	0.7039	NPC473666
Intermediate Similarity	0.7032	NPC470703
Intermediate Similarity	0.7016	NPC470233
Intermediate Similarity	0.701	NPC467063
Intermediate Similarity	0.7005	NPC478183
Intermediate Similarity	0.7005	NPC56233
Remote Similarity	0.699	NPC17059
Remote Similarity	0.6981	NPC477004
Remote Similarity	0.6981	NPC74413
Remote Similarity	0.698	NPC11126
Remote Similarity	0.6978	NPC229893
Remote Similarity	0.6974	NPC44773
Remote Similarity	0.6974	NPC215584
Remote Similarity	0.6957	NPC321708
Remote Similarity	0.6957	NPC213629
Remote Similarity	0.6954	NPC42372
Remote Similarity	0.6948	NPC252338
Remote Similarity	0.6947	NPC201380
Remote Similarity	0.6947	NPC179787
Remote Similarity	0.6938	NPC272458
Remote Similarity	0.6934	NPC131887
Remote Similarity	0.6931	NPC470440
Remote Similarity	0.6927	NPC228835
Remote Similarity	0.6919	NPC102592
Remote Similarity	0.6919	NPC79356
Remote Similarity	0.6915	NPC293216
Remote Similarity	0.6911	NPC321911
Remote Similarity	0.6909	NPC471193
Remote Similarity	0.6909	NPC6865
Remote Similarity	0.6909	NPC153980
Remote Similarity	0.6909	NPC471194
Remote Similarity	0.6898	NPC88115
Remote Similarity	0.6895	NPC63545
Remote Similarity	0.6893	NPC15102
Remote Similarity	0.6884	NPC260900
Remote Similarity	0.6878	NPC117027
Remote Similarity	0.6878	NPC270834
Remote Similarity	0.6866	NPC472064
Remote Similarity	0.6864	NPC72956
Remote Similarity	0.6859	NPC469811
Remote Similarity	0.6854	NPC171317
Remote Similarity	0.685	NPC32534
Remote Similarity	0.685	NPC91895
Remote Similarity	0.6847	NPC59269
Remote Similarity	0.6842	NPC231536
Remote Similarity	0.684	NPC935
Remote Similarity	0.684	NPC267078
Remote Similarity	0.6834	NPC114637
Remote Similarity	0.6832	NPC469529
Remote Similarity	0.6818	NPC21174
Remote Similarity	0.6818	NPC271797
Remote Similarity	0.6816	NPC470731
Remote Similarity	0.6816	NPC36405
Remote Similarity	0.6816	NPC470732
Remote Similarity	0.681	NPC474357
Remote Similarity	0.681	NPC180504
Remote Similarity	0.6806	NPC106757
Remote Similarity	0.6802	NPC229173
Remote Similarity	0.6797	NPC470323
Remote Similarity	0.6788	NPC473878
Remote Similarity	0.6787	NPC82370
Remote Similarity	0.6786	NPC27041
Remote Similarity	0.6786	NPC236711
Remote Similarity	0.6784	NPC233380
Remote Similarity	0.678	NPC73994
Remote Similarity	0.678	NPC40530
Remote Similarity	0.678	NPC477042
Remote Similarity	0.678	NPC314281
Remote Similarity	0.678	NPC88110
Remote Similarity	0.6779	NPC476527
Remote Similarity	0.6777	NPC47190
Remote Similarity	0.6776	NPC67288
Remote Similarity	0.6768	NPC470203
Remote Similarity	0.6767	NPC207686
Remote Similarity	0.6766	NPC101350
Remote Similarity	0.6758	NPC54420
Remote Similarity	0.6757	NPC477413
Remote Similarity	0.6757	NPC75634
Remote Similarity	0.6754	NPC314372
Remote Similarity	0.6754	NPC476817
Remote Similarity	0.6751	NPC56765
Remote Similarity	0.6751	NPC474492
Remote Similarity	0.6748	NPC470677
Remote Similarity	0.6745	NPC474180
Remote Similarity	0.6745	NPC188821
Remote Similarity	0.6744	NPC293917
Remote Similarity	0.6741	NPC471192
Remote Similarity	0.6739	NPC476491
Remote Similarity	0.6738	NPC251722
Remote Similarity	0.6738	NPC314102
Remote Similarity	0.6737	NPC190296
Remote Similarity	0.6732	NPC12649
Remote Similarity	0.6728	NPC472062
Remote Similarity	0.6728	NPC472069
Remote Similarity	0.6728	NPC472063
Remote Similarity	0.6727	NPC266249
Remote Similarity	0.6723	NPC235685
Remote Similarity	0.672	NPC469783
Remote Similarity	0.672	NPC469768
Remote Similarity	0.672	NPC469761
Remote Similarity	0.672	NPC469767
Remote Similarity	0.672	NPC469779
Remote Similarity	0.672	NPC469784
Remote Similarity	0.672	NPC284635
Remote Similarity	0.672	NPC469780
Remote Similarity	0.6718	NPC200214
Remote Similarity	0.6717	NPC122141
Remote Similarity	0.6717	NPC470680
Remote Similarity	0.6717	NPC470204
Remote Similarity	0.6717	NPC100104
Remote Similarity	0.6701	NPC24678
Remote Similarity	0.6701	NPC105818
Remote Similarity	0.6701	NPC471655
Remote Similarity	0.6701	NPC477887
Remote Similarity	0.6701	NPC76982
Remote Similarity	0.6701	NPC40070
Remote Similarity	0.67	NPC115232
Remote Similarity	0.67	NPC477611
Remote Similarity	0.6699	NPC24864
Remote Similarity	0.6699	NPC62749
Remote Similarity	0.6699	NPC91179
Remote Similarity	0.6697	NPC162860
Remote Similarity	0.6697	NPC478158
Remote Similarity	0.6696	NPC478157
Remote Similarity	0.6684	NPC469766
Remote Similarity	0.6683	NPC242116
Remote Similarity	0.6682	NPC31385
Remote Similarity	0.6682	NPC471944
Remote Similarity	0.6682	NPC110602
Remote Similarity	0.6682	NPC118940
Remote Similarity	0.6682	NPC75726
Remote Similarity	0.6681	NPC477714
Remote Similarity	0.6667	NPC123839
Remote Similarity	0.6667	NPC81535
Remote Similarity	0.6667	NPC110126
Remote Similarity	0.6667	NPC73767

Drug Structure

NPD6459 OpenBabel08211710072D 38 42 0 0 0 0 0 0 0 0999 V2000 2.4727 0.7626 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7431 -0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1075 5.5262 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4165 4.5752 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1293 5.7341 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4820 5.1989 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8129 4.4557 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7474 3.8320 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4602 4.9910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3596 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6275 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0916 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 3.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8348 4.6637 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2256 4.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 4.4945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 8.7692 4.0399 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 2.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4280 5.5772 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4335 5.4727 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 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 -1.8366 0.9945 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4935 1.4945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8366 2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9280 6.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 34 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 17 2 0 0 0 0 6 9 2 0 0 0 0 6 18 1 0 0 0 0 7 10 2 0 0 0 0 7 19 1 0 0 0 0 8 11 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 28 2 0 0 0 0 13 16 1 0 0 0 0 13 25 2 0 0 0 0 14 18 2 0 0 0 0 14 23 1 0 0 0 0 15 19 2 0 0 0 0 15 24 1 0 0 0 0 16 33 2 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 19 29 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 31 1 0 0 0 0 23 32 2 0 0 0 0 24 30 1 0 0 0 0 25 26 1 0 0 0 0 25 34 1 0 0 0 0 26 30 1 0 0 0 0 26 35 2 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 32 1 0 0 0 0 31 38 1 0 0 0 0 33 34 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	467.19
ALogP	0.0269
MLogP	3.33
XLogP	5.61
HDA	8
HBD	3
Rotatable Bonds	10
TPSA	100.52
RO5 Violation	1