NPASS drugs

Drug Information

Drug ID:	NPD6448
Drug Name:	Ar-12
Molecular Formula:	C26H19F3N4O
Canonical SMILES:	NCC(=O)Nc1ccc(cc1)n1nc(cc1c1ccc2c(c1)ccc1c2cccc1)C(F)(F)F
Standard InCHI:	InChI=1S/C26H19F3N4O/c27-26(28,29)24-14-23(33(32-24)20-10-8-19(9-11-20)31-25(34)15-30)18-7-12-22-17(13-18)6-5-16-3-1-2-4-21(16)22/h1-14H,15,30H2,(H,31,34)
Standard InCHIKey:	YULUCECVQOCQFQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6448

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	551
0.1-0.2	5079
0.2-0.3	15319
0.3-0.4	6136
0.4-0.5	1857
0.5-0.6	1379
0.6-0.7	551
0.7-0.8	18
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	0.747	NPC312092
Intermediate Similarity	0.7371	NPC316910
Intermediate Similarity	0.7353	NPC470440
Intermediate Similarity	0.7317	NPC473930
Intermediate Similarity	0.7152	NPC475450
Intermediate Similarity	0.712	NPC471579
Intermediate Similarity	0.7118	NPC284635
Intermediate Similarity	0.7111	NPC271734
Intermediate Similarity	0.709	NPC99939
Intermediate Similarity	0.709	NPC308931
Intermediate Similarity	0.7079	NPC299594
Intermediate Similarity	0.7074	NPC470205
Intermediate Similarity	0.7073	NPC473762
Intermediate Similarity	0.703	NPC473587
Intermediate Similarity	0.7018	NPC115611
Intermediate Similarity	0.7	NPC133003
Intermediate Similarity	0.7	NPC215584
Intermediate Similarity	0.7	NPC44773
Remote Similarity	0.6989	NPC33421
Remote Similarity	0.6988	NPC475428
Remote Similarity	0.6982	NPC218268
Remote Similarity	0.6982	NPC325252
Remote Similarity	0.6973	NPC161861
Remote Similarity	0.6971	NPC477134
Remote Similarity	0.6959	NPC88097
Remote Similarity	0.6951	NPC250361
Remote Similarity	0.6946	NPC179365
Remote Similarity	0.6944	NPC475990
Remote Similarity	0.6944	NPC474880
Remote Similarity	0.6944	NPC41257
Remote Similarity	0.6944	NPC221786
Remote Similarity	0.6923	NPC198988
Remote Similarity	0.6923	NPC317105
Remote Similarity	0.6923	NPC478184
Remote Similarity	0.6914	NPC478186
Remote Similarity	0.691	NPC281094
Remote Similarity	0.691	NPC325903
Remote Similarity	0.6906	NPC229173
Remote Similarity	0.6889	NPC286427
Remote Similarity	0.6886	NPC22079
Remote Similarity	0.6875	NPC141612
Remote Similarity	0.6875	NPC135601
Remote Similarity	0.6875	NPC17273
Remote Similarity	0.6875	NPC94752
Remote Similarity	0.6872	NPC272458
Remote Similarity	0.6872	NPC476219
Remote Similarity	0.6868	NPC194881
Remote Similarity	0.6859	NPC21429
Remote Similarity	0.6857	NPC204141
Remote Similarity	0.6856	NPC324091
Remote Similarity	0.6851	NPC318065
Remote Similarity	0.6851	NPC56765
Remote Similarity	0.6851	NPC92796
Remote Similarity	0.6851	NPC135141
Remote Similarity	0.6851	NPC206819
Remote Similarity	0.6831	NPC271797
Remote Similarity	0.6831	NPC21174
Remote Similarity	0.6831	NPC478182
Remote Similarity	0.6828	NPC201634
Remote Similarity	0.6821	NPC59084
Remote Similarity	0.6818	NPC288838
Remote Similarity	0.6804	NPC473666
Remote Similarity	0.6798	NPC53947
Remote Similarity	0.6796	NPC216643
Remote Similarity	0.6782	NPC473868
Remote Similarity	0.6782	NPC63157
Remote Similarity	0.678	NPC21605
Remote Similarity	0.6778	NPC476297
Remote Similarity	0.6778	NPC38736
Remote Similarity	0.6776	NPC478185
Remote Similarity	0.6774	NPC194411
Remote Similarity	0.6771	NPC467063
Remote Similarity	0.6761	NPC314372
Remote Similarity	0.676	NPC470233
Remote Similarity	0.6758	NPC293487
Remote Similarity	0.6757	NPC470509
Remote Similarity	0.6744	NPC105127
Remote Similarity	0.6743	NPC190296
Remote Similarity	0.6742	NPC37548
Remote Similarity	0.6742	NPC187951
Remote Similarity	0.6742	NPC124005
Remote Similarity	0.674	NPC184476
Remote Similarity	0.6739	NPC472587
Remote Similarity	0.6739	NPC90723
Remote Similarity	0.6737	NPC11126
Remote Similarity	0.6724	NPC469768
Remote Similarity	0.6724	NPC238499
Remote Similarity	0.6724	NPC469779
Remote Similarity	0.6724	NPC2949
Remote Similarity	0.6724	NPC469783
Remote Similarity	0.6724	NPC469780
Remote Similarity	0.6724	NPC469767
Remote Similarity	0.6724	NPC469761
Remote Similarity	0.6724	NPC469784
Remote Similarity	0.6722	NPC200743
Remote Similarity	0.6722	NPC200214
Remote Similarity	0.6719	NPC117027
Remote Similarity	0.6705	NPC242556
Remote Similarity	0.6704	NPC24678
Remote Similarity	0.6704	NPC105818
Remote Similarity	0.6702	NPC252572
Remote Similarity	0.6702	NPC91179
Remote Similarity	0.6702	NPC16659
Remote Similarity	0.6686	NPC469766
Remote Similarity	0.6686	NPC96102
Remote Similarity	0.6685	NPC469811
Remote Similarity	0.6684	NPC228835
Remote Similarity	0.6684	NPC474897
Remote Similarity	0.6667	NPC110126
Remote Similarity	0.6667	NPC159856
Remote Similarity	0.6667	NPC37423
Remote Similarity	0.6667	NPC478183
Remote Similarity	0.6667	NPC73767
Remote Similarity	0.6667	NPC275305
Remote Similarity	0.665	NPC167710
Remote Similarity	0.6649	NPC15102
Remote Similarity	0.6649	NPC215795
Remote Similarity	0.6649	NPC176199
Remote Similarity	0.6649	NPC265710
Remote Similarity	0.6648	NPC321911
Remote Similarity	0.6648	NPC51054
Remote Similarity	0.6648	NPC20144
Remote Similarity	0.6647	NPC125746
Remote Similarity	0.6647	NPC84911
Remote Similarity	0.6635	NPC477715
Remote Similarity	0.6633	NPC195314
Remote Similarity	0.6631	NPC63751
Remote Similarity	0.663	NPC25008
Remote Similarity	0.663	NPC469760
Remote Similarity	0.663	NPC469765
Remote Similarity	0.663	NPC259644
Remote Similarity	0.663	NPC73952
Remote Similarity	0.663	NPC469786
Remote Similarity	0.663	NPC469763
Remote Similarity	0.6629	NPC63545
Remote Similarity	0.6627	NPC122718
Remote Similarity	0.6617	NPC34837
Remote Similarity	0.6615	NPC88110
Remote Similarity	0.6612	NPC76982
Remote Similarity	0.6606	NPC41174
Remote Similarity	0.6598	NPC477003
Remote Similarity	0.6598	NPC472294
Remote Similarity	0.6598	NPC165495
Remote Similarity	0.6597	NPC59269
Remote Similarity	0.6597	NPC240088
Remote Similarity	0.6597	NPC68354
Remote Similarity	0.6597	NPC473380
Remote Similarity	0.6596	NPC280548
Remote Similarity	0.6596	NPC471943
Remote Similarity	0.6596	NPC65080
Remote Similarity	0.6595	NPC16667
Remote Similarity	0.6595	NPC470203
Remote Similarity	0.6593	NPC470507
Remote Similarity	0.6593	NPC212376
Remote Similarity	0.6593	NPC211572
Remote Similarity	0.6593	NPC75540
Remote Similarity	0.6593	NPC80597
Remote Similarity	0.6593	NPC70922
Remote Similarity	0.6592	NPC179787
Remote Similarity	0.6592	NPC201380
Remote Similarity	0.6591	NPC277157
Remote Similarity	0.659	NPC29886
Remote Similarity	0.659	NPC261195
Remote Similarity	0.6584	NPC268744
Remote Similarity	0.6584	NPC474318
Remote Similarity	0.6584	NPC153123
Remote Similarity	0.6584	NPC201266
Remote Similarity	0.6584	NPC475914
Remote Similarity	0.6584	NPC220797
Remote Similarity	0.6582	NPC17059
Remote Similarity	0.6579	NPC297034
Remote Similarity	0.6578	NPC56233
Remote Similarity	0.6576	NPC6436
Remote Similarity	0.6573	NPC86288
Remote Similarity	0.6571	NPC104483
Remote Similarity	0.6566	NPC476460
Remote Similarity	0.6564	NPC162689
Remote Similarity	0.6564	NPC54102
Remote Similarity	0.6561	NPC6982
Remote Similarity	0.6557	NPC285469
Remote Similarity	0.6557	NPC469785
Remote Similarity	0.6552	NPC77241
Remote Similarity	0.6552	NPC269203
Remote Similarity	0.6552	NPC13456
Remote Similarity	0.6552	NPC166209
Remote Similarity	0.655	NPC181502
Remote Similarity	0.655	NPC85066
Remote Similarity	0.6548	NPC213629
Remote Similarity	0.6545	NPC280852
Remote Similarity	0.6543	NPC317430
Remote Similarity	0.6543	NPC201700
Remote Similarity	0.6543	NPC154293
Remote Similarity	0.6541	NPC470204
Remote Similarity	0.6541	NPC122141
Remote Similarity	0.6537	NPC317701
Remote Similarity	0.6536	NPC129042
Remote Similarity	0.6536	NPC143872
Remote Similarity	0.6534	NPC279081
Remote Similarity	0.6533	NPC47190
Remote Similarity	0.6528	NPC300688

Drug Structure

NPD6448 OpenBabel08211710072D 37 41 0 0 0 0 0 0 0 0999 V2000 6.1097 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3669 2.2653 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 2.6254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5352 1.6473 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 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 -2.5258 3.5525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6237 2.9344 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7827 4.2216 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5759 -2.5227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 -3.1105 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4894 -2.1160 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0119 -3.3317 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4769 3.8615 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 3.9126 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 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 -1.9906 5.1998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6848 4.8396 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 3.1924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0885 4.5817 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 4 1 0 0 0 0 3 16 2 0 0 0 0 4 21 2 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 7 12 1 0 0 0 0 7 18 2 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 22 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 23 2 0 0 0 0 14 24 1 0 0 0 0 15 25 1 0 0 0 0 15 30 1 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 19 31 1 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 23 33 1 0 0 0 0 24 26 1 0 0 0 0 24 32 2 0 0 0 0 25 31 1 0 0 0 0 25 34 2 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 29 1 0 0 0 0 30 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002405; DNCL002141
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10027278
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.15
ALogP	-0.4752
MLogP	3.44
XLogP	8.904
HDA	5
HBD	2
Rotatable Bonds	10
TPSA	72.42
RO5 Violation	1