NPASS drugs

Drug Information

Drug ID:	NPD5097
Drug Name:	Arry-797
Molecular Formula:	C22H26F2N4O2
Canonical SMILES:	CN(CCN=C(c1cc2c(cc1Oc1ccc(cc1F)F)cnn2CC(C)C)O)C
Standard InCHI:	InChI=1S/C22H26F2N4O2/c1-14(2)13-28-19-11-17(22(29)25-7-8-27(3)4)21(9-15(19)12-26-28)30-20-6-5-16(23)10-18(20)24/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,29)
Standard InCHIKey:	IFGWYHGYNVGVRB-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5097

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	445
0.1-0.2	2947
0.2-0.3	9845
0.3-0.4	3749
0.4-0.5	10781
0.5-0.6	2543
0.6-0.7	558
0.7-0.8	21
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	0.8141	NPC194967
Intermediate Similarity	0.7783	NPC472193
Intermediate Similarity	0.726	NPC307963
Intermediate Similarity	0.7209	NPC472111
Intermediate Similarity	0.7198	NPC471593
Intermediate Similarity	0.7196	NPC475774
Intermediate Similarity	0.7163	NPC118832
Intermediate Similarity	0.7163	NPC47059
Intermediate Similarity	0.7163	NPC329708
Intermediate Similarity	0.7163	NPC92111
Intermediate Similarity	0.7163	NPC165349
Intermediate Similarity	0.7163	NPC264166
Intermediate Similarity	0.7163	NPC274291
Intermediate Similarity	0.7136	NPC478074
Intermediate Similarity	0.7136	NPC266931
Intermediate Similarity	0.7123	NPC208284
Intermediate Similarity	0.7115	NPC76748
Intermediate Similarity	0.7109	NPC251090
Intermediate Similarity	0.7067	NPC296527
Intermediate Similarity	0.7056	NPC176538
Intermediate Similarity	0.7048	NPC99666
Intermediate Similarity	0.7005	NPC475070
Remote Similarity	0.6986	NPC82548
Remote Similarity	0.6986	NPC476465
Remote Similarity	0.6983	NPC180504
Remote Similarity	0.6977	NPC315957
Remote Similarity	0.6971	NPC171171
Remote Similarity	0.6938	NPC66083
Remote Similarity	0.6937	NPC48353
Remote Similarity	0.6923	NPC11464
Remote Similarity	0.6923	NPC314002
Remote Similarity	0.6916	NPC77555
Remote Similarity	0.6898	NPC121772
Remote Similarity	0.6881	NPC477888
Remote Similarity	0.6881	NPC223427
Remote Similarity	0.6875	NPC204717
Remote Similarity	0.6864	NPC193777
Remote Similarity	0.6851	NPC295228
Remote Similarity	0.6842	NPC310118
Remote Similarity	0.6837	NPC267928
Remote Similarity	0.6833	NPC470931
Remote Similarity	0.6827	NPC220765
Remote Similarity	0.6825	NPC128751
Remote Similarity	0.6818	NPC475841
Remote Similarity	0.6818	NPC474145
Remote Similarity	0.6797	NPC214980
Remote Similarity	0.6796	NPC283152
Remote Similarity	0.6796	NPC184964
Remote Similarity	0.6792	NPC106833
Remote Similarity	0.6792	NPC469497
Remote Similarity	0.6786	NPC316981
Remote Similarity	0.6786	NPC202605
Remote Similarity	0.6786	NPC112206
Remote Similarity	0.677	NPC170114
Remote Similarity	0.6758	NPC211813
Remote Similarity	0.6756	NPC476287
Remote Similarity	0.6754	NPC193267
Remote Similarity	0.6754	NPC213530
Remote Similarity	0.6746	NPC176127
Remote Similarity	0.6743	NPC329793
Remote Similarity	0.674	NPC304926
Remote Similarity	0.674	NPC476041
Remote Similarity	0.6739	NPC280272
Remote Similarity	0.6739	NPC118121
Remote Similarity	0.6727	NPC476138
Remote Similarity	0.6727	NPC245816
Remote Similarity	0.6727	NPC162484
Remote Similarity	0.6726	NPC174672
Remote Similarity	0.6726	NPC201697
Remote Similarity	0.6726	NPC470549
Remote Similarity	0.6723	NPC11408
Remote Similarity	0.6712	NPC193238
Remote Similarity	0.6711	NPC100079
Remote Similarity	0.6711	NPC204446
Remote Similarity	0.6711	NPC472098
Remote Similarity	0.6711	NPC473822
Remote Similarity	0.6711	NPC477609
Remote Similarity	0.6711	NPC173080
Remote Similarity	0.6711	NPC23614
Remote Similarity	0.6697	NPC36229
Remote Similarity	0.6697	NPC476581
Remote Similarity	0.6697	NPC287437
Remote Similarity	0.6697	NPC16452
Remote Similarity	0.6696	NPC470799
Remote Similarity	0.6696	NPC5145
Remote Similarity	0.6696	NPC8022
Remote Similarity	0.6695	NPC110151
Remote Similarity	0.6695	NPC96584
Remote Similarity	0.6695	NPC255800
Remote Similarity	0.6682	NPC477111
Remote Similarity	0.6682	NPC291535
Remote Similarity	0.6682	NPC470678
Remote Similarity	0.6682	NPC475112
Remote Similarity	0.6682	NPC475085
Remote Similarity	0.6681	NPC271215
Remote Similarity	0.6681	NPC149471
Remote Similarity	0.6667	NPC234197
Remote Similarity	0.6667	NPC288943
Remote Similarity	0.6667	NPC122463
Remote Similarity	0.6667	NPC217554
Remote Similarity	0.6667	NPC19872
Remote Similarity	0.6667	NPC477607
Remote Similarity	0.6667	NPC246700
Remote Similarity	0.6652	NPC174049
Remote Similarity	0.6652	NPC469589
Remote Similarity	0.6652	NPC235076
Remote Similarity	0.6651	NPC133140
Remote Similarity	0.6651	NPC195268
Remote Similarity	0.6637	NPC251160
Remote Similarity	0.6637	NPC53069
Remote Similarity	0.6637	NPC26679
Remote Similarity	0.6637	NPC202768
Remote Similarity	0.6637	NPC296482
Remote Similarity	0.6636	NPC232727
Remote Similarity	0.6636	NPC13880
Remote Similarity	0.6634	NPC177404
Remote Similarity	0.6622	NPC188420
Remote Similarity	0.6622	NPC471304
Remote Similarity	0.6622	NPC285558
Remote Similarity	0.6621	NPC4071
Remote Similarity	0.6621	NPC476582
Remote Similarity	0.6621	NPC476578
Remote Similarity	0.6618	NPC312872
Remote Similarity	0.661	NPC201508
Remote Similarity	0.6609	NPC46451
Remote Similarity	0.6608	NPC477610
Remote Similarity	0.6607	NPC287208
Remote Similarity	0.6606	NPC156704
Remote Similarity	0.6606	NPC243834
Remote Similarity	0.6606	NPC70956
Remote Similarity	0.6606	NPC474188
Remote Similarity	0.6606	NPC224928
Remote Similarity	0.6598	NPC161801
Remote Similarity	0.6596	NPC252251
Remote Similarity	0.6594	NPC469727
Remote Similarity	0.6592	NPC476124
Remote Similarity	0.6592	NPC476121
Remote Similarity	0.6592	NPC470164
Remote Similarity	0.6592	NPC323345
Remote Similarity	0.6591	NPC477019
Remote Similarity	0.6591	NPC11017
Remote Similarity	0.6591	NPC249040
Remote Similarity	0.659	NPC131017
Remote Similarity	0.6584	NPC284141
Remote Similarity	0.6578	NPC185782
Remote Similarity	0.6578	NPC476116
Remote Similarity	0.6578	NPC174758
Remote Similarity	0.6574	NPC141915
Remote Similarity	0.6574	NPC114335
Remote Similarity	0.6574	NPC280964
Remote Similarity	0.6574	NPC324149
Remote Similarity	0.6568	NPC209174
Remote Similarity	0.6567	NPC26850
Remote Similarity	0.6562	NPC53344
Remote Similarity	0.6562	NPC313189
Remote Similarity	0.6561	NPC31930
Remote Similarity	0.6553	NPC314940
Remote Similarity	0.6553	NPC473764
Remote Similarity	0.6549	NPC167860
Remote Similarity	0.6549	NPC123976
Remote Similarity	0.6549	NPC290689
Remote Similarity	0.6545	NPC476167
Remote Similarity	0.6544	NPC279401
Remote Similarity	0.6544	NPC79293
Remote Similarity	0.654	NPC477531
Remote Similarity	0.6535	NPC74562
Remote Similarity	0.6535	NPC316181
Remote Similarity	0.6535	NPC151781
Remote Similarity	0.6532	NPC199277
Remote Similarity	0.6532	NPC135887
Remote Similarity	0.653	NPC153042
Remote Similarity	0.6526	NPC42591
Remote Similarity	0.6525	NPC477608
Remote Similarity	0.6518	NPC304183
Remote Similarity	0.6518	NPC477113
Remote Similarity	0.6518	NPC476106
Remote Similarity	0.6513	NPC101543
Remote Similarity	0.6512	NPC32771
Remote Similarity	0.6511	NPC103687
Remote Similarity	0.6511	NPC227908
Remote Similarity	0.6511	NPC132631
Remote Similarity	0.6509	NPC472099
Remote Similarity	0.6509	NPC132642
Remote Similarity	0.6502	NPC72905
Remote Similarity	0.6502	NPC200836
Remote Similarity	0.65	NPC72211
Remote Similarity	0.65	NPC192315
Remote Similarity	0.65	NPC26872
Remote Similarity	0.6496	NPC322482
Remote Similarity	0.6495	NPC204385
Remote Similarity	0.6491	NPC171409
Remote Similarity	0.6491	NPC96405
Remote Similarity	0.6488	NPC471178
Remote Similarity	0.6486	NPC267423
Remote Similarity	0.6484	NPC473053
Remote Similarity	0.6484	NPC70259
Remote Similarity	0.6483	NPC6215
Remote Similarity	0.6483	NPC473185
Remote Similarity	0.6481	NPC60621
Remote Similarity	0.6478	NPC288349

Drug Structure

NPD5097 OpenBabel08211706322D 31 33 0 0 0 0 0 0 0 0999 V2000 -1.3383 -1.4863 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6254 -0.3273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7210 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2072 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1229 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9889 3.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6473 -0.5352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9393 0.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 2.1691 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 4.2072 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 3.1691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8053 0.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0733 3.1691 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.7431 3.6691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4067 -0.9135 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8549 3.1691 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 2.4752 3.6691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3412 2.1691 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 4.6691 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 27 1 0 0 0 0 4 27 1 0 0 0 0 5 6 2 0 0 0 0 5 16 1 0 0 0 0 6 20 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 8 27 1 0 0 0 0 9 15 2 0 0 0 0 9 21 1 0 0 0 0 10 16 2 0 0 0 0 10 18 1 0 0 0 0 11 17 1 0 0 0 0 11 19 2 0 0 0 0 12 15 1 0 0 0 0 12 26 2 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 15 19 1 0 0 0 0 16 23 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 18 24 1 0 0 0 0 19 28 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 25 2 3 0 0 0 22 29 1 0 0 0 0 26 28 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000054
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46883775
ChEBI
CAS Number

Drug Properties

Molecular Weight	416.20
ALogP	1.3382
MLogP	3
XLogP	3.796
HDA	5
HBD	1
Rotatable Bonds	15
TPSA	62.88
RO5 Violation	0