NPASS drugs

Drug Information

Drug ID:	NPD5440
Drug Name:	WAY-126227
Molecular Formula:	C23H20F3N7
Canonical SMILES:	FC(c1nc2CCCCc2c(=NCc2ccc(cc2)c2ccccc2c2n[nH]nn2)[nH]1)(F)F
Standard InCHI:	InChI=1S/C23H20F3N7/c24-23(25,26)22-28-19-8-4-3-7-18(19)20(29-22)27-13-14-9-11-15(12-10-14)16-5-1-2-6-17(16)21-30-32-33-31-21/h1-2,5-6,9-12H,3-4,7-8,13H2,(H,27,28,29)(H,30,31,32,33)
Standard InCHIKey:	ZBHUSXIMNLMFGT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5440

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	778
0.1-0.2	5697
0.2-0.3	14354
0.3-0.4	6753
0.4-0.5	2740
0.5-0.6	543
0.6-0.7	25
0.7-0.8	0
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
Remote Similarity	0.6621	NPC317031
Remote Similarity	0.6284	NPC288232
Remote Similarity	0.6266	NPC22079
Remote Similarity	0.6258	NPC312092
Remote Similarity	0.625	NPC164802
Remote Similarity	0.6235	NPC125746
Remote Similarity	0.6168	NPC204141
Remote Similarity	0.6131	NPC143872
Remote Similarity	0.6125	NPC475450
Remote Similarity	0.6125	NPC101165
Remote Similarity	0.6118	NPC33421
Remote Similarity	0.6115	NPC250361
Remote Similarity	0.6095	NPC114209
Remote Similarity	0.6093	NPC313449
Remote Similarity	0.6092	NPC475990
Remote Similarity	0.6092	NPC206819
Remote Similarity	0.6092	NPC318065
Remote Similarity	0.609	NPC52764
Remote Similarity	0.6087	NPC473930
Remote Similarity	0.6038	NPC473762
Remote Similarity	0.6034	NPC286427
Remote Similarity	0.6034	NPC316910
Remote Similarity	0.6022	NPC317054
Remote Similarity	0.6	NPC477134
Remote Similarity	0.6	NPC473587
Remote Similarity	0.5988	NPC470233
Remote Similarity	0.5966	NPC44773
Remote Similarity	0.5966	NPC215584
Remote Similarity	0.5966	NPC122141
Remote Similarity	0.5964	NPC88097
Remote Similarity	0.5963	NPC475428
Remote Similarity	0.5952	NPC20144
Remote Similarity	0.5948	NPC264580
Remote Similarity	0.5935	NPC475915
Remote Similarity	0.5933	NPC187036
Remote Similarity	0.5932	NPC470203
Remote Similarity	0.5932	NPC225018
Remote Similarity	0.5928	NPC59084
Remote Similarity	0.5928	NPC2949
Remote Similarity	0.5926	NPC179365
Remote Similarity	0.5915	NPC198988
Remote Similarity	0.5909	NPC474880
Remote Similarity	0.5909	NPC221786
Remote Similarity	0.5909	NPC41257
Remote Similarity	0.5909	NPC56765
Remote Similarity	0.5899	NPC472587
Remote Similarity	0.5893	NPC63157
Remote Similarity	0.5893	NPC473868
Remote Similarity	0.5886	NPC51054
Remote Similarity	0.5882	NPC192209
Remote Similarity	0.5882	NPC21429
Remote Similarity	0.5879	NPC325252
Remote Similarity	0.5879	NPC218268
Remote Similarity	0.5876	NPC470204
Remote Similarity	0.5876	NPC229173
Remote Similarity	0.5872	NPC187951
Remote Similarity	0.5872	NPC37548
Remote Similarity	0.5848	NPC288838
Remote Similarity	0.5838	NPC53947
Remote Similarity	0.5833	NPC469768
Remote Similarity	0.5833	NPC469779
Remote Similarity	0.5833	NPC469761
Remote Similarity	0.5833	NPC469784
Remote Similarity	0.5833	NPC469780
Remote Similarity	0.5833	NPC469767
Remote Similarity	0.5833	NPC115611
Remote Similarity	0.5833	NPC469783
Remote Similarity	0.5829	NPC476219
Remote Similarity	0.5828	NPC314141
Remote Similarity	0.5824	NPC242556
Remote Similarity	0.5814	NPC21605
Remote Similarity	0.5811	NPC302790
Remote Similarity	0.5806	NPC54102
Remote Similarity	0.5806	NPC162689
Remote Similarity	0.5799	NPC469766
Remote Similarity	0.5783	NPC96102
Remote Similarity	0.5774	NPC73767
Remote Similarity	0.5771	NPC325903
Remote Similarity	0.5771	NPC232798
Remote Similarity	0.5769	NPC194411
Remote Similarity	0.5767	NPC282398
Remote Similarity	0.5763	NPC216643
Remote Similarity	0.5763	NPC193740
Remote Similarity	0.5761	NPC471579
Remote Similarity	0.5759	NPC41174
Remote Similarity	0.5758	NPC469308
Remote Similarity	0.5756	NPC129042
Remote Similarity	0.5749	NPC314102
Remote Similarity	0.5749	NPC84911
Remote Similarity	0.5749	NPC251722
Remote Similarity	0.5749	NPC105127
Remote Similarity	0.5745	NPC329430
Remote Similarity	0.5743	NPC79618
Remote Similarity	0.5743	NPC434
Remote Similarity	0.5741	NPC9856
Remote Similarity	0.574	NPC284635
Remote Similarity	0.5739	NPC476297
Remote Similarity	0.5739	NPC38736
Remote Similarity	0.5739	NPC207726
Remote Similarity	0.5739	NPC470507
Remote Similarity	0.5724	NPC296163
Remote Similarity	0.5722	NPC247987
Remote Similarity	0.5722	NPC90723
Remote Similarity	0.5722	NPC162799
Remote Similarity	0.5722	NPC88110
Remote Similarity	0.5714	NPC469975
Remote Similarity	0.5714	NPC63751
Remote Similarity	0.5706	NPC285469
Remote Similarity	0.5706	NPC184476
Remote Similarity	0.5691	NPC17751
Remote Similarity	0.5691	NPC280864
Remote Similarity	0.569	NPC124005
Remote Similarity	0.5689	NPC29886
Remote Similarity	0.5689	NPC261195
Remote Similarity	0.5687	NPC122718
Remote Similarity	0.5683	NPC474897
Remote Similarity	0.568	NPC104483
Remote Similarity	0.568	NPC110126
Remote Similarity	0.5677	NPC476566
Remote Similarity	0.5676	NPC275305
Remote Similarity	0.5676	NPC37423
Remote Similarity	0.5668	NPC176199
Remote Similarity	0.5668	NPC215795
Remote Similarity	0.5665	NPC63545
Remote Similarity	0.566	NPC328683
Remote Similarity	0.566	NPC283130
Remote Similarity	0.5657	NPC148592
Remote Similarity	0.5655	NPC150259
Remote Similarity	0.5647	NPC279081
Remote Similarity	0.5642	NPC92796
Remote Similarity	0.5642	NPC67056
Remote Similarity	0.5642	NPC6436
Remote Similarity	0.5642	NPC135141
Remote Similarity	0.5641	NPC81561
Remote Similarity	0.5634	NPC108339
Remote Similarity	0.5632	NPC201380
Remote Similarity	0.5632	NPC179787
Remote Similarity	0.5632	NPC469811
Remote Similarity	0.5621	NPC169433
Remote Similarity	0.5617	NPC75999
Remote Similarity	0.5617	NPC478079
Remote Similarity	0.5615	NPC68354
Remote Similarity	0.5615	NPC59269
Remote Similarity	0.5607	NPC470440
Remote Similarity	0.5607	NPC314372
Remote Similarity	0.5607	NPC469735
Remote Similarity	0.5605	NPC143603
Remote Similarity	0.5605	NPC91958
Remote Similarity	0.5604	NPC71132
Remote Similarity	0.56	NPC2272
Remote Similarity	0.56	NPC321911

Drug Structure

NPD5440 OpenBabel08211708292D 35 39 0 0 0 0 0 0 0 0999 V2000 4.1808 1.8364 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 -4.4795 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3147 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3455 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7167 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0154 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1494 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 0.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 3.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 5.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6135 6.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1135 7.2024 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6135 6.3364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 6.8364 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 3.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4795 4.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 4.8364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4781 -0.6581 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 0.5000 -0.8660 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 -1.8814 5.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0933 -1.7796 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 6 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 9 11 1 0 0 0 0 9 14 2 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 15 16 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 28 1 0 0 0 0 20 27 2 3 0 0 0 20 29 1 0 0 0 0 21 30 2 0 0 0 0 21 31 1 0 0 0 0 22 23 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 31 33 2 0 0 0 0 32 33 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010462
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	451.17
ALogP	-0.4094
MLogP	2.89
XLogP	7.169
HDA	7
HBD	2
Rotatable Bonds	8
TPSA	91.21
RO5 Violation	1