NPASS drugs

Drug Information

Drug ID:	NPD7026
Drug Name:	Netazepide
Molecular Formula:	C28H30N6O3
Canonical SMILES:	CNc1cccc(c1)N=C(N[C@@H]1N=C(c2ccccn2)c2c(N(C1=O)CC(=O)C(C)(C)C)cccc2)O
Standard InCHI:	InChI=1S/C28H30N6O3/c1-28(2,3)23(35)17-34-22-14-6-5-12-20(22)24(21-13-7-8-15-30-21)32-25(26(34)36)33-27(37)31-19-11-9-10-18(16-19)29-4/h5-16,25,29H,17H2,1-4H3,(H2,31,33,37)/t25-/m0/s1
Standard InCHIKey:	YDZYKNJZCVIKPP-VWLOTQADSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7026

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	331
0.1-0.2	3483
0.2-0.3	15235
0.3-0.4	7690
0.4-0.5	1586
0.5-0.6	1524
0.6-0.7	913
0.7-0.8	128
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	0.776	NPC16659
Intermediate Similarity	0.7742	NPC94752
Intermediate Similarity	0.7705	NPC265710
Intermediate Similarity	0.7554	NPC473380
Intermediate Similarity	0.7554	NPC240088
Intermediate Similarity	0.7514	NPC11126
Intermediate Similarity	0.7451	NPC470732
Intermediate Similarity	0.7447	NPC228835
Intermediate Similarity	0.741	NPC471322
Intermediate Similarity	0.7389	NPC470203
Intermediate Similarity	0.7366	NPC470731
Intermediate Similarity	0.7348	NPC478184
Intermediate Similarity	0.7348	NPC478182
Intermediate Similarity	0.7337	NPC317701
Intermediate Similarity	0.7333	NPC470204
Intermediate Similarity	0.733	NPC40070
Intermediate Similarity	0.7316	NPC308931
Intermediate Similarity	0.7316	NPC99939
Intermediate Similarity	0.7304	NPC6865
Intermediate Similarity	0.7304	NPC153980
Intermediate Similarity	0.7304	NPC471194
Intermediate Similarity	0.7304	NPC471193
Intermediate Similarity	0.7299	NPC470440
Intermediate Similarity	0.7294	NPC314102
Intermediate Similarity	0.7294	NPC251722
Intermediate Similarity	0.7293	NPC225018
Intermediate Similarity	0.7292	NPC213629
Intermediate Similarity	0.7273	NPC157583
Intermediate Similarity	0.7268	NPC49217
Intermediate Similarity	0.7263	NPC477003
Intermediate Similarity	0.7263	NPC467063
Intermediate Similarity	0.7255	NPC72956
Intermediate Similarity	0.724	NPC17059
Intermediate Similarity	0.7238	NPC122141
Intermediate Similarity	0.7234	NPC248462
Intermediate Similarity	0.7225	NPC133003
Intermediate Similarity	0.7216	NPC117244
Intermediate Similarity	0.7216	NPC473763
Intermediate Similarity	0.7214	NPC473376
Intermediate Similarity	0.7204	NPC161861
Intermediate Similarity	0.72	NPC314372
Intermediate Similarity	0.7184	NPC190296
Intermediate Similarity	0.7182	NPC293487
Intermediate Similarity	0.7179	NPC47190
Intermediate Similarity	0.7173	NPC21429
Intermediate Similarity	0.7151	NPC281094
Intermediate Similarity	0.7151	NPC200214
Intermediate Similarity	0.7151	NPC325903
Intermediate Similarity	0.7135	NPC24678
Intermediate Similarity	0.7135	NPC105818
Intermediate Similarity	0.7128	NPC476460
Intermediate Similarity	0.7127	NPC299594
Intermediate Similarity	0.7123	NPC40455
Intermediate Similarity	0.7116	NPC470729
Intermediate Similarity	0.7116	NPC477176
Intermediate Similarity	0.7115	NPC471192
Intermediate Similarity	0.7107	NPC294693
Intermediate Similarity	0.7092	NPC216550
Intermediate Similarity	0.7088	NPC135141
Intermediate Similarity	0.7088	NPC92796
Intermediate Similarity	0.7087	NPC320968
Intermediate Similarity	0.7085	NPC171317
Intermediate Similarity	0.7083	NPC165495
Intermediate Similarity	0.7083	NPC474877
Intermediate Similarity	0.7081	NPC56233
Intermediate Similarity	0.7081	NPC478183
Intermediate Similarity	0.7079	NPC321911
Intermediate Similarity	0.7077	NPC324091
Intermediate Similarity	0.7075	NPC327095
Intermediate Similarity	0.7075	NPC312942
Intermediate Similarity	0.7074	NPC469938
Intermediate Similarity	0.7068	NPC191415
Intermediate Similarity	0.7065	NPC317105
Intermediate Similarity	0.7062	NPC143872
Intermediate Similarity	0.7056	NPC469763
Intermediate Similarity	0.7056	NPC469760
Intermediate Similarity	0.7056	NPC469765
Intermediate Similarity	0.7056	NPC188821
Intermediate Similarity	0.7056	NPC73952
Intermediate Similarity	0.7056	NPC259644
Intermediate Similarity	0.7056	NPC474180
Intermediate Similarity	0.7056	NPC469786
Intermediate Similarity	0.7056	NPC25008
Intermediate Similarity	0.7053	NPC213468
Intermediate Similarity	0.7048	NPC281049
Intermediate Similarity	0.7043	NPC63751
Intermediate Similarity	0.7042	NPC476817
Intermediate Similarity	0.7042	NPC64216
Intermediate Similarity	0.7037	NPC477175
Intermediate Similarity	0.7037	NPC470730
Intermediate Similarity	0.7035	NPC167710
Intermediate Similarity	0.7033	NPC129721
Intermediate Similarity	0.7026	NPC255909
Intermediate Similarity	0.7026	NPC103119
Intermediate Similarity	0.7022	NPC469811
Intermediate Similarity	0.7022	NPC201380
Intermediate Similarity	0.7022	NPC179787
Intermediate Similarity	0.7019	NPC54744
Intermediate Similarity	0.7017	NPC212376
Intermediate Similarity	0.7017	NPC80597
Intermediate Similarity	0.7017	NPC75540
Intermediate Similarity	0.7017	NPC476297
Intermediate Similarity	0.7017	NPC70922
Intermediate Similarity	0.7017	NPC476219
Intermediate Similarity	0.7017	NPC211572
Intermediate Similarity	0.7016	NPC24864
Intermediate Similarity	0.7011	NPC478185
Intermediate Similarity	0.7011	NPC110126
Intermediate Similarity	0.7011	NPC73767
Intermediate Similarity	0.701	NPC135601
Intermediate Similarity	0.701	NPC141612
Intermediate Similarity	0.701	NPC17273
Intermediate Similarity	0.7009	NPC19170
Intermediate Similarity	0.7006	NPC204141
Intermediate Similarity	0.7006	NPC159856
Intermediate Similarity	0.7005	NPC194411
Intermediate Similarity	0.7005	NPC54981
Intermediate Similarity	0.7005	NPC32534
Intermediate Similarity	0.7005	NPC475969
Intermediate Similarity	0.7005	NPC475859
Intermediate Similarity	0.7005	NPC91895
Intermediate Similarity	0.7005	NPC477177
Intermediate Similarity	0.7	NPC474389
Intermediate Similarity	0.7	NPC284775
Intermediate Similarity	0.7	NPC34837
Intermediate Similarity	0.7	NPC473640
Intermediate Similarity	0.7	NPC64436
Intermediate Similarity	0.7	NPC101165
Remote Similarity	0.6995	NPC56765
Remote Similarity	0.6995	NPC108011
Remote Similarity	0.699	NPC478158
Remote Similarity	0.699	NPC162860
Remote Similarity	0.698	NPC475506
Remote Similarity	0.6978	NPC476464
Remote Similarity	0.6976	NPC54420
Remote Similarity	0.6973	NPC271734
Remote Similarity	0.6973	NPC311276
Remote Similarity	0.6973	NPC21174
Remote Similarity	0.6973	NPC271797
Remote Similarity	0.6972	NPC165743
Remote Similarity	0.6971	NPC469768
Remote Similarity	0.6971	NPC469779
Remote Similarity	0.6971	NPC469783
Remote Similarity	0.6971	NPC469761
Remote Similarity	0.6971	NPC469784
Remote Similarity	0.6971	NPC469780
Remote Similarity	0.6971	NPC469767
Remote Similarity	0.697	NPC326422
Remote Similarity	0.6967	NPC477714
Remote Similarity	0.6966	NPC63545
Remote Similarity	0.6965	NPC293917
Remote Similarity	0.6965	NPC100321
Remote Similarity	0.6963	NPC12649
Remote Similarity	0.6952	NPC201700
Remote Similarity	0.6946	NPC155143
Remote Similarity	0.6944	NPC53947
Remote Similarity	0.6943	NPC470205
Remote Similarity	0.6942	NPC116555
Remote Similarity	0.6941	NPC63279
Remote Similarity	0.694	NPC286427
Remote Similarity	0.694	NPC469762
Remote Similarity	0.6932	NPC469766
Remote Similarity	0.6927	NPC477974
Remote Similarity	0.6927	NPC471957
Remote Similarity	0.6927	NPC470111
Remote Similarity	0.6919	NPC194881
Remote Similarity	0.6919	NPC272458
Remote Similarity	0.6919	NPC477715
Remote Similarity	0.6915	NPC265576
Remote Similarity	0.6912	NPC297862
Remote Similarity	0.6911	NPC68354
Remote Similarity	0.6911	NPC59269
Remote Similarity	0.6911	NPC237188
Remote Similarity	0.6911	NPC151939
Remote Similarity	0.6909	NPC297642
Remote Similarity	0.6906	NPC470233
Remote Similarity	0.6905	NPC478157
Remote Similarity	0.6902	NPC41257
Remote Similarity	0.6901	NPC256893
Remote Similarity	0.6898	NPC160105
Remote Similarity	0.6898	NPC474561
Remote Similarity	0.6898	NPC49954
Remote Similarity	0.6897	NPC105127
Remote Similarity	0.6897	NPC300183
Remote Similarity	0.6897	NPC84911
Remote Similarity	0.6897	NPC65408
Remote Similarity	0.6895	NPC37423
Remote Similarity	0.6895	NPC469529
Remote Similarity	0.6895	NPC275305
Remote Similarity	0.6895	NPC317054
Remote Similarity	0.6891	NPC233936
Remote Similarity	0.6891	NPC307191
Remote Similarity	0.689	NPC31385
Remote Similarity	0.689	NPC75634
Remote Similarity	0.689	NPC75726
Remote Similarity	0.689	NPC110602
Remote Similarity	0.6885	NPC469785
Remote Similarity	0.6882	NPC40779
Remote Similarity	0.6878	NPC201634
Remote Similarity	0.6872	NPC288838

Drug Structure

NPD7026 OpenBabel08211711352D 40 43 0 0 1 0 0 0 0 0999 V2000 -2.0405 -2.1992 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0683 -0.5634 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2908 -1.5383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 4.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6879 4.0796 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0078 4.8127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 2.6629 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3932 3.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3653 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0328 4.5901 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 2.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6802 -0.7331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 3.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 1.7686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1347 1.7969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4182 2.9015 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3653 0.9309 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6551 -0.5105 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1235 1.9459 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7818 0.2686 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9556 -0.2948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 0.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3353 -1.2436 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 4.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7381 3.6346 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5139 1.2686 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 1.2658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -0.2314 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 -1.9499 0.4450 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -1.2836 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3799 -0.2314 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 4.7686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6478 -1.2314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2459 0.2686 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 7 8 2 0 0 0 0 7 13 1 0 0 0 0 8 15 1 0 0 0 0 9 10 2 0 0 0 0 9 11 1 0 0 0 0 10 18 1 0 0 0 0 11 19 2 0 0 0 0 12 20 2 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 30 2 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 29 1 0 0 0 0 19 31 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 24 1 0 0 0 0 21 30 1 0 0 0 0 22 34 1 0 0 0 0 23 28 1 0 0 0 0 23 35 2 0 0 0 0 24 32 2 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 25 33 1 1 0 0 0 26 34 1 0 0 0 0 26 36 2 0 0 0 0 27 31 2 3 0 0 0 27 33 1 0 0 0 0 27 37 1 0 0 0 0 29 38 1 0 0 0 0 33 39 1 0 0 0 0 37 40 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB002663
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9870520
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.24
ALogP	0.0952
MLogP	3.55
XLogP	5.178
HDA	9
HBD	3
Rotatable Bonds	13
TPSA	119.28
RO5 Violation	1