NPASS drugs

Drug Information

Drug ID:	NPD6278
Drug Name:
Molecular Formula:	C25H29FN6
Canonical SMILES:	Fc1cccc(c1)CCN1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)n1cnnc1
Standard InCHI:	InChI=1S/C25H29FN6/c26-22-5-1-3-20(15-22)8-10-31-13-11-30(12-14-31)9-2-4-21-17-27-25-7-6-23(16-24(21)25)32-18-28-29-19-32/h1,3,5-7,15-19,27H,2,4,8-14H2
Standard InCHIKey:	ZUTQCPBDRJBADG-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6278

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	1050
0.1-0.2	11356
0.2-0.3	13122
0.3-0.4	2357
0.4-0.5	1277
0.5-0.6	1077
0.6-0.7	530
0.7-0.8	119
0.8-0.85	2
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	0.8136	NPC470203
Intermediate Similarity	0.8079	NPC470204
Intermediate Similarity	0.7919	NPC288838
Intermediate Similarity	0.7898	NPC325903
Intermediate Similarity	0.7889	NPC317105
Intermediate Similarity	0.7886	NPC53947
Intermediate Similarity	0.7877	NPC122141
Intermediate Similarity	0.7765	NPC216643
Intermediate Similarity	0.7742	NPC280852
Intermediate Similarity	0.774	NPC470233
Intermediate Similarity	0.7688	NPC317054
Intermediate Similarity	0.767	NPC469811
Intermediate Similarity	0.7657	NPC204141
Intermediate Similarity	0.7627	NPC321911
Intermediate Similarity	0.7624	NPC56765
Intermediate Similarity	0.7624	NPC92796
Intermediate Similarity	0.7624	NPC135141
Intermediate Similarity	0.7619	NPC16659
Intermediate Similarity	0.7614	NPC143872
Intermediate Similarity	0.7614	NPC63545
Intermediate Similarity	0.7582	NPC44773
Intermediate Similarity	0.7582	NPC215584
Intermediate Similarity	0.7579	NPC307191
Intermediate Similarity	0.7571	NPC201380
Intermediate Similarity	0.7571	NPC179787
Intermediate Similarity	0.7566	NPC265710
Intermediate Similarity	0.755	NPC469308
Intermediate Similarity	0.75	NPC116555
Intermediate Similarity	0.7486	NPC229173
Intermediate Similarity	0.7471	NPC73767
Intermediate Similarity	0.7459	NPC476219
Intermediate Similarity	0.7446	NPC225018
Intermediate Similarity	0.7432	NPC318065
Intermediate Similarity	0.7432	NPC474880
Intermediate Similarity	0.7432	NPC475990
Intermediate Similarity	0.7432	NPC206819
Intermediate Similarity	0.7432	NPC221786
Intermediate Similarity	0.7429	NPC469768
Intermediate Similarity	0.7429	NPC469784
Intermediate Similarity	0.7429	NPC469783
Intermediate Similarity	0.7429	NPC469761
Intermediate Similarity	0.7429	NPC469779
Intermediate Similarity	0.7429	NPC469780
Intermediate Similarity	0.7429	NPC469767
Intermediate Similarity	0.7421	NPC473380
Intermediate Similarity	0.7421	NPC240088
Intermediate Similarity	0.7419	NPC49217
Intermediate Similarity	0.7407	NPC471579
Intermediate Similarity	0.7399	NPC96102
Intermediate Similarity	0.7386	NPC469766
Intermediate Similarity	0.7377	NPC286427
Intermediate Similarity	0.7371	NPC110126
Intermediate Similarity	0.7363	NPC476297
Intermediate Similarity	0.7356	NPC105127
Intermediate Similarity	0.7356	NPC84911
Intermediate Similarity	0.7354	NPC477611
Intermediate Similarity	0.7337	NPC41257
Intermediate Similarity	0.733	NPC59269
Intermediate Similarity	0.7312	NPC90723
Intermediate Similarity	0.731	NPC231536
Intermediate Similarity	0.7299	NPC261195
Intermediate Similarity	0.7299	NPC29886
Intermediate Similarity	0.7293	NPC40070
Intermediate Similarity	0.7283	NPC236711
Intermediate Similarity	0.7282	NPC308931
Intermediate Similarity	0.7282	NPC99939
Intermediate Similarity	0.7282	NPC15102
Intermediate Similarity	0.7273	NPC88097
Intermediate Similarity	0.7254	NPC314919
Intermediate Similarity	0.7249	NPC474897
Intermediate Similarity	0.7243	NPC300238
Intermediate Similarity	0.7241	NPC198988
Intermediate Similarity	0.7232	NPC279081
Intermediate Similarity	0.7231	NPC108011
Intermediate Similarity	0.7217	NPC267811
Intermediate Similarity	0.72	NPC325252
Intermediate Similarity	0.7168	NPC82295
Intermediate Similarity	0.7167	NPC314372
Intermediate Similarity	0.7159	NPC314102
Intermediate Similarity	0.7159	NPC251722
Intermediate Similarity	0.7159	NPC125746
Intermediate Similarity	0.7158	NPC194411
Intermediate Similarity	0.7151	NPC190296
Intermediate Similarity	0.715	NPC315617
Intermediate Similarity	0.715	NPC316359
Intermediate Similarity	0.715	NPC316018
Intermediate Similarity	0.715	NPC314058
Intermediate Similarity	0.7135	NPC115611
Intermediate Similarity	0.7135	NPC230002
Intermediate Similarity	0.7128	NPC247987
Intermediate Similarity	0.712	NPC82331
Intermediate Similarity	0.7109	NPC471603
Intermediate Similarity	0.7104	NPC33421
Intermediate Similarity	0.7104	NPC105818
Intermediate Similarity	0.7104	NPC24678
Intermediate Similarity	0.7098	NPC474958
Intermediate Similarity	0.7097	NPC130570
Intermediate Similarity	0.709	NPC17751
Intermediate Similarity	0.709	NPC280864
Intermediate Similarity	0.709	NPC274229
Intermediate Similarity	0.7088	NPC114209
Intermediate Similarity	0.7072	NPC159856
Intermediate Similarity	0.7068	NPC97343
Intermediate Similarity	0.7047	NPC37423
Intermediate Similarity	0.7047	NPC275305
Intermediate Similarity	0.7039	NPC284635
Intermediate Similarity	0.7039	NPC59084
Intermediate Similarity	0.7039	NPC2949
Intermediate Similarity	0.703	NPC326422
Intermediate Similarity	0.7027	NPC469765
Intermediate Similarity	0.7027	NPC469763
Intermediate Similarity	0.7027	NPC200214
Intermediate Similarity	0.7027	NPC25008
Intermediate Similarity	0.7027	NPC73952
Intermediate Similarity	0.7027	NPC469786
Intermediate Similarity	0.7027	NPC469760
Intermediate Similarity	0.7027	NPC259644
Intermediate Similarity	0.7016	NPC63751
Intermediate Similarity	0.7006	NPC218268
Intermediate Similarity	0.7	NPC473868
Intermediate Similarity	0.7	NPC63157
Remote Similarity	0.6995	NPC471957
Remote Similarity	0.6995	NPC282247
Remote Similarity	0.6995	NPC470111
Remote Similarity	0.6989	NPC212376
Remote Similarity	0.6989	NPC211572
Remote Similarity	0.6989	NPC70922
Remote Similarity	0.6989	NPC75540
Remote Similarity	0.6989	NPC80597
Remote Similarity	0.6984	NPC478185
Remote Similarity	0.6974	NPC68354
Remote Similarity	0.6966	NPC150259
Remote Similarity	0.6952	NPC469785
Remote Similarity	0.6947	NPC478184
Remote Similarity	0.6947	NPC478182
Remote Similarity	0.6946	NPC474180
Remote Similarity	0.6946	NPC188821
Remote Similarity	0.6939	NPC176199
Remote Similarity	0.6939	NPC215795
Remote Similarity	0.6932	NPC473930
Remote Similarity	0.6927	NPC169433
Remote Similarity	0.6915	NPC469762
Remote Similarity	0.6915	NPC321708
Remote Similarity	0.6902	NPC21605
Remote Similarity	0.6898	NPC34844
Remote Similarity	0.689	NPC317701
Remote Similarity	0.6889	NPC312092
Remote Similarity	0.6888	NPC284775
Remote Similarity	0.6885	NPC470440
Remote Similarity	0.6882	NPC216713
Remote Similarity	0.6882	NPC470823
Remote Similarity	0.6879	NPC250361
Remote Similarity	0.6878	NPC293487
Remote Similarity	0.6875	NPC475450
Remote Similarity	0.6868	NPC20144
Remote Similarity	0.6856	NPC39092
Remote Similarity	0.6845	NPC141926
Remote Similarity	0.6827	NPC303820
Remote Similarity	0.6827	NPC23420
Remote Similarity	0.6827	NPC106771
Remote Similarity	0.6827	NPC205254
Remote Similarity	0.6822	NPC54981
Remote Similarity	0.6818	NPC22079
Remote Similarity	0.6816	NPC94752
Remote Similarity	0.6814	NPC324149
Remote Similarity	0.6812	NPC474389
Remote Similarity	0.68	NPC473762
Remote Similarity	0.68	NPC267078
Remote Similarity	0.68	NPC935
Remote Similarity	0.68	NPC472294
Remote Similarity	0.6798	NPC95783
Remote Similarity	0.6794	NPC94211
Remote Similarity	0.6794	NPC475935
Remote Similarity	0.6794	NPC52909
Remote Similarity	0.6789	NPC477591
Remote Similarity	0.6788	NPC49954
Remote Similarity	0.6788	NPC478183
Remote Similarity	0.6788	NPC160105
Remote Similarity	0.6788	NPC474561
Remote Similarity	0.6786	NPC69843
Remote Similarity	0.6786	NPC297034
Remote Similarity	0.6786	NPC280297
Remote Similarity	0.6782	NPC17059
Remote Similarity	0.678	NPC304203
Remote Similarity	0.6779	NPC268744
Remote Similarity	0.6779	NPC201266
Remote Similarity	0.6779	NPC220797
Remote Similarity	0.6779	NPC474318
Remote Similarity	0.6779	NPC153123
Remote Similarity	0.6779	NPC475914
Remote Similarity	0.6777	NPC473376
Remote Similarity	0.6774	NPC470732
Remote Similarity	0.6774	NPC470731
Remote Similarity	0.6772	NPC51054
Remote Similarity	0.6771	NPC311276
Remote Similarity	0.677	NPC474357
Remote Similarity	0.6765	NPC476460
Remote Similarity	0.6761	NPC473587
Remote Similarity	0.6756	NPC470323
Remote Similarity	0.6754	NPC279918

Drug Structure

NPD6278 OpenBabel08211709092D 33 37 0 0 0 0 0 0 0 0999 V2000 8.6569 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6569 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3268 3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5230 3.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5909 3.0032 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9000 3.9543 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5230 6.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1928 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6569 6.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0589 6.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9249 6.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 4.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2382 2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3563 4.8203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5388 0.5000 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 9.5230 5.3258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3890 3.8258 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2601 2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5472 3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8781 4.1622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2550 3.3258 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3781 5.0282 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 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 6.0589 5.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7909 6.3258 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 5.9418 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 3 20 1 0 0 0 0 4 21 1 0 0 0 0 5 22 2 0 0 0 0 6 7 2 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 22 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 21 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 32 1 0 0 0 0 19 29 2 0 0 0 0 19 32 1 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 25 27 1 0 0 0 0 27 33 1 0 0 0 0 28 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC003507
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6426760
ChEBI
CAS Number

Drug Properties

Molecular Weight	432.24
ALogP	0.1985
MLogP	3.44
XLogP	4.608
HDA	6
HBD	1
Rotatable Bonds	9
TPSA	52.46
RO5 Violation	0