NPASS drugs

Drug Information

Drug ID:	NPD6545
Drug Name:
Molecular Formula:	C26H28FN5O
Canonical SMILES:	CCN1CCC(CC1)Nc1ccc2c(c1)/C(=C(/c1ncc([nH]1)C)c1cccc(c1)F)/C(=N2)O
Standard InCHI:	InChI=1S/C26H28FN5O/c1-3-32-11-9-19(10-12-32)30-20-7-8-22-21(14-20)24(26(33)31-22)23(25-28-15-16(2)29-25)17-5-4-6-18(27)13-17/h4-8,13-15,19,30H,3,9-12H2,1-2H3,(H,28,29)(H,31,33)/b24-23-
Standard InCHIKey:	DMQYDVBIPXAAJA-VHXPQNKSSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6545

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	492
0.1-0.2	5033
0.2-0.3	14248
0.3-0.4	6624
0.4-0.5	2124
0.5-0.6	1524
0.6-0.7	803
0.7-0.8	42
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	0.7981	NPC282247
Intermediate Similarity	0.7933	NPC471603
Intermediate Similarity	0.763	NPC54981
Intermediate Similarity	0.7569	NPC130570
Intermediate Similarity	0.7514	NPC282531
Intermediate Similarity	0.7511	NPC156003
Intermediate Similarity	0.7488	NPC71238
Intermediate Similarity	0.7456	NPC39092
Intermediate Similarity	0.7456	NPC171393
Intermediate Similarity	0.7456	NPC295452
Intermediate Similarity	0.745	NPC15102
Intermediate Similarity	0.7429	NPC475070
Intermediate Similarity	0.7396	NPC476118
Intermediate Similarity	0.732	NPC49217
Intermediate Similarity	0.7254	NPC470203
Intermediate Similarity	0.7244	NPC69843
Intermediate Similarity	0.7225	NPC265576
Intermediate Similarity	0.7222	NPC242923
Intermediate Similarity	0.7222	NPC317054
Intermediate Similarity	0.722	NPC95783
Intermediate Similarity	0.7204	NPC469308
Intermediate Similarity	0.7202	NPC470204
Intermediate Similarity	0.7196	NPC166492
Intermediate Similarity	0.7196	NPC473362
Intermediate Similarity	0.715	NPC324149
Intermediate Similarity	0.7136	NPC304926
Intermediate Similarity	0.7136	NPC476041
Intermediate Similarity	0.7107	NPC63751
Intermediate Similarity	0.7094	NPC48938
Intermediate Similarity	0.708	NPC323244
Intermediate Similarity	0.7065	NPC59269
Intermediate Similarity	0.7059	NPC238945
Intermediate Similarity	0.7059	NPC472294
Intermediate Similarity	0.7044	NPC477891
Intermediate Similarity	0.7026	NPC131718
Intermediate Similarity	0.7026	NPC122141
Intermediate Similarity	0.7024	NPC163421
Intermediate Similarity	0.7024	NPC188387
Intermediate Similarity	0.702	NPC317430
Intermediate Similarity	0.7005	NPC472289
Intermediate Similarity	0.7	NPC313791
Intermediate Similarity	0.7	NPC114209
Remote Similarity	0.6995	NPC106771
Remote Similarity	0.6995	NPC303820
Remote Similarity	0.6995	NPC205254
Remote Similarity	0.6995	NPC23420
Remote Similarity	0.6991	NPC475288
Remote Similarity	0.6986	NPC477166
Remote Similarity	0.6986	NPC304187
Remote Similarity	0.6974	NPC230869
Remote Similarity	0.6974	NPC300238
Remote Similarity	0.697	NPC160105
Remote Similarity	0.697	NPC49954
Remote Similarity	0.697	NPC474561
Remote Similarity	0.6968	NPC250835
Remote Similarity	0.6967	NPC242209
Remote Similarity	0.6963	NPC475935
Remote Similarity	0.6963	NPC52909
Remote Similarity	0.6963	NPC94211
Remote Similarity	0.6957	NPC328924
Remote Similarity	0.6954	NPC162268
Remote Similarity	0.6943	NPC469765
Remote Similarity	0.6943	NPC469760
Remote Similarity	0.6943	NPC469763
Remote Similarity	0.6943	NPC25008
Remote Similarity	0.6943	NPC73952
Remote Similarity	0.6943	NPC469786
Remote Similarity	0.6943	NPC259644
Remote Similarity	0.6942	NPC63109
Remote Similarity	0.6941	NPC5145
Remote Similarity	0.6934	NPC77555
Remote Similarity	0.6927	NPC116555
Remote Similarity	0.692	NPC308906
Remote Similarity	0.6919	NPC195314
Remote Similarity	0.6914	NPC74619
Remote Similarity	0.6908	NPC62749
Remote Similarity	0.6907	NPC211572
Remote Similarity	0.6907	NPC80597
Remote Similarity	0.6907	NPC212376
Remote Similarity	0.6907	NPC75540
Remote Similarity	0.6907	NPC70922
Remote Similarity	0.6905	NPC477167
Remote Similarity	0.6905	NPC473342
Remote Similarity	0.6904	NPC282231
Remote Similarity	0.6901	NPC131887
Remote Similarity	0.69	NPC194411
Remote Similarity	0.6891	NPC469975
Remote Similarity	0.6888	NPC92796
Remote Similarity	0.6888	NPC135141
Remote Similarity	0.6878	NPC153980
Remote Similarity	0.6878	NPC6865
Remote Similarity	0.6875	NPC473310
Remote Similarity	0.6869	NPC102423
Remote Similarity	0.6866	NPC473376
Remote Similarity	0.6863	NPC215795
Remote Similarity	0.6863	NPC176199
Remote Similarity	0.6856	NPC325903
Remote Similarity	0.6853	NPC279918
Remote Similarity	0.6844	NPC250178
Remote Similarity	0.6839	NPC105818
Remote Similarity	0.6839	NPC24678
Remote Similarity	0.6833	NPC72956
Remote Similarity	0.6832	NPC208060
Remote Similarity	0.6832	NPC314603
Remote Similarity	0.683	NPC267811
Remote Similarity	0.6829	NPC16659
Remote Similarity	0.6827	NPC94752
Remote Similarity	0.6827	NPC171171
Remote Similarity	0.6825	NPC99666
Remote Similarity	0.6818	NPC225018
Remote Similarity	0.6812	NPC284678
Remote Similarity	0.6798	NPC37423
Remote Similarity	0.6798	NPC275305
Remote Similarity	0.6796	NPC307191
Remote Similarity	0.6791	NPC476167
Remote Similarity	0.6788	NPC321911
Remote Similarity	0.6786	NPC251936
Remote Similarity	0.6786	NPC469785
Remote Similarity	0.6784	NPC471506
Remote Similarity	0.6784	NPC194640
Remote Similarity	0.6784	NPC311276
Remote Similarity	0.6784	NPC317105
Remote Similarity	0.6783	NPC6215
Remote Similarity	0.678	NPC265710
Remote Similarity	0.6767	NPC160666
Remote Similarity	0.6765	NPC280852
Remote Similarity	0.6763	NPC19679
Remote Similarity	0.6762	NPC213629
Remote Similarity	0.6757	NPC320968
Remote Similarity	0.6751	NPC212742
Remote Similarity	0.6751	NPC469762
Remote Similarity	0.6751	NPC129721
Remote Similarity	0.6749	NPC472123
Remote Similarity	0.6744	NPC192315
Remote Similarity	0.6742	NPC476116
Remote Similarity	0.6736	NPC179787
Remote Similarity	0.6736	NPC201380
Remote Similarity	0.6736	NPC469811
Remote Similarity	0.6735	NPC120070
Remote Similarity	0.6735	NPC476219
Remote Similarity	0.6733	NPC164664
Remote Similarity	0.6732	NPC473380
Remote Similarity	0.6732	NPC240088
Remote Similarity	0.6732	NPC68354
Remote Similarity	0.6731	NPC204717
Remote Similarity	0.6726	NPC471194
Remote Similarity	0.6726	NPC471193
Remote Similarity	0.6724	NPC470729
Remote Similarity	0.6724	NPC470730
Remote Similarity	0.6724	NPC477175
Remote Similarity	0.6724	NPC477176
Remote Similarity	0.6719	NPC204141
Remote Similarity	0.6719	NPC159856
Remote Similarity	0.6719	NPC314372
Remote Similarity	0.6717	NPC56765
Remote Similarity	0.6716	NPC54988
Remote Similarity	0.6716	NPC189812
Remote Similarity	0.6716	NPC329688
Remote Similarity	0.6715	NPC233936
Remote Similarity	0.6712	NPC470505
Remote Similarity	0.6712	NPC470500
Remote Similarity	0.6711	NPC471192
Remote Similarity	0.6711	NPC473317
Remote Similarity	0.6711	NPC472027
Remote Similarity	0.671	NPC107160
Remote Similarity	0.6701	NPC288445
Remote Similarity	0.67	NPC476686
Remote Similarity	0.67	NPC476688
Remote Similarity	0.67	NPC105758
Remote Similarity	0.6699	NPC314002
Remote Similarity	0.6697	NPC476073
Remote Similarity	0.6697	NPC314957
Remote Similarity	0.6696	NPC473757
Remote Similarity	0.6696	NPC213530
Remote Similarity	0.6696	NPC193267
Remote Similarity	0.6695	NPC477177
Remote Similarity	0.6695	NPC475969
Remote Similarity	0.6695	NPC475859
Remote Similarity	0.6695	NPC474877
Remote Similarity	0.6684	NPC63545
Remote Similarity	0.6683	NPC201700
Remote Similarity	0.6683	NPC220765
Remote Similarity	0.6683	NPC278874
Remote Similarity	0.6682	NPC321708
Remote Similarity	0.6682	NPC176538
Remote Similarity	0.6681	NPC477114
Remote Similarity	0.6667	NPC165743
Remote Similarity	0.6652	NPC475736
Remote Similarity	0.6651	NPC54537
Remote Similarity	0.6651	NPC108011
Remote Similarity	0.665	NPC248454
Remote Similarity	0.665	NPC151939
Remote Similarity	0.665	NPC184964
Remote Similarity	0.665	NPC476297
Remote Similarity	0.6639	NPC477861
Remote Similarity	0.6638	NPC476492
Remote Similarity	0.6638	NPC63279
Remote Similarity	0.6638	NPC187145
Remote Similarity	0.6637	NPC147983
Remote Similarity	0.6637	NPC113369

Drug Structure

NPD6545 OpenBabel08211710072D 36 40 0 0 0 0 0 0 0 0999 V2000 7.8793 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7395 4.3292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5743 3.9360 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5962 3.7281 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 3.1928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1472 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2812 -0.1910 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9563 2.0339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8171 1.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0182 4.7904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7614 4.1213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2872 2.7770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9344 2.2418 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4152 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 1.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 2.5691 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.6180 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3601 3.3122 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5878 0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6036 1.4986 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1522 4.2904 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3546 3.2077 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 1.8090 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 6.1472 0.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 0.8090 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8546 2.3417 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5491 2.8090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -0.0570 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 16 1 0 0 0 0 3 32 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 17 1 0 0 0 0 6 18 2 0 0 0 0 7 8 2 0 0 0 0 7 20 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 19 1 0 0 0 0 11 32 1 0 0 0 0 12 32 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 20 2 0 0 0 0 14 21 1 0 0 0 0 15 16 2 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 18 27 1 0 0 0 0 19 30 1 0 0 0 0 20 30 1 0 0 0 0 21 22 2 0 0 0 0 21 24 1 0 0 0 0 22 31 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000011
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	445.23
ALogP	-0.1639
MLogP	3.55
XLogP	4.85
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	76.54
RO5 Violation	0