NPASS drugs

Drug Information

Drug ID:	NPD2762
Drug Name:	Tg100-115
Molecular Formula:	C18H14N6O2
Canonical SMILES:	Oc1cccc(c1)c1nc2nc(=N)[nH]c(c2nc1c1cccc(c1)O)N
Standard InCHI:	InChI=1S/C18H14N6O2/c19-16-15-17(24-18(20)23-16)22-14(10-4-2-6-12(26)8-10)13(21-15)9-3-1-5-11(25)7-9/h1-8,25-26H,(H4,19,20,22,23,24)
Standard InCHIKey:	UJIAQDJKSXQLIT-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2762

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	406
0.1-0.2	2973
0.2-0.3	9694
0.3-0.4	6525
0.4-0.5	8144
0.5-0.6	2220
0.6-0.7	834
0.7-0.8	94
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	0.7732	NPC223427
Intermediate Similarity	0.7688	NPC471603
Intermediate Similarity	0.7602	NPC475070
Intermediate Similarity	0.7568	NPC144114
Intermediate Similarity	0.7554	NPC88363
Intermediate Similarity	0.7538	NPC476116
Intermediate Similarity	0.7514	NPC478032
Intermediate Similarity	0.7513	NPC474188
Intermediate Similarity	0.75	NPC211813
Intermediate Similarity	0.75	NPC5145
Intermediate Similarity	0.7487	NPC249040
Intermediate Similarity	0.7486	NPC36168
Intermediate Similarity	0.7473	NPC477891
Intermediate Similarity	0.7471	NPC60553
Intermediate Similarity	0.7432	NPC474409
Intermediate Similarity	0.7432	NPC208060
Intermediate Similarity	0.7414	NPC288445
Intermediate Similarity	0.7407	NPC314573
Intermediate Similarity	0.7404	NPC130570
Intermediate Similarity	0.7396	NPC324149
Intermediate Similarity	0.7385	NPC192315
Intermediate Similarity	0.7371	NPC242209
Intermediate Similarity	0.7366	NPC476041
Intermediate Similarity	0.7366	NPC72980
Intermediate Similarity	0.7366	NPC304926
Intermediate Similarity	0.7347	NPC476167
Intermediate Similarity	0.733	NPC128751
Intermediate Similarity	0.733	NPC246700
Intermediate Similarity	0.733	NPC230805
Intermediate Similarity	0.7306	NPC99666
Intermediate Similarity	0.7292	NPC469497
Intermediate Similarity	0.7292	NPC106833
Intermediate Similarity	0.7287	NPC314394
Intermediate Similarity	0.7238	NPC79911
Intermediate Similarity	0.7231	NPC276517
Intermediate Similarity	0.72	NPC53144
Intermediate Similarity	0.72	NPC200836
Intermediate Similarity	0.7198	NPC159319
Intermediate Similarity	0.719	NPC220851
Intermediate Similarity	0.7188	NPC66083
Intermediate Similarity	0.7182	NPC120798
Intermediate Similarity	0.7174	NPC278874
Intermediate Similarity	0.7173	NPC314002
Intermediate Similarity	0.7173	NPC94943
Intermediate Similarity	0.7164	NPC470500
Intermediate Similarity	0.7158	NPC220765
Intermediate Similarity	0.7158	NPC212535
Intermediate Similarity	0.7157	NPC77555
Intermediate Similarity	0.7157	NPC153042
Intermediate Similarity	0.7151	NPC259545
Intermediate Similarity	0.7143	NPC224632
Intermediate Similarity	0.7143	NPC315214
Intermediate Similarity	0.7143	NPC47298
Intermediate Similarity	0.7136	NPC295452
Intermediate Similarity	0.7136	NPC171393
Intermediate Similarity	0.7135	NPC126481
Intermediate Similarity	0.7129	NPC213530
Intermediate Similarity	0.7129	NPC193267
Intermediate Similarity	0.712	NPC190007
Intermediate Similarity	0.712	NPC204717
Intermediate Similarity	0.7114	NPC476098
Intermediate Similarity	0.7104	NPC32028
Intermediate Similarity	0.7102	NPC161292
Intermediate Similarity	0.7097	NPC105758
Intermediate Similarity	0.7097	NPC476686
Intermediate Similarity	0.7097	NPC476688
Intermediate Similarity	0.7097	NPC252590
Intermediate Similarity	0.7092	NPC329541
Intermediate Similarity	0.709	NPC232340
Intermediate Similarity	0.7089	NPC2497
Intermediate Similarity	0.7087	NPC294620
Intermediate Similarity	0.7081	NPC44161
Intermediate Similarity	0.7074	NPC288943
Intermediate Similarity	0.7072	NPC26850
Intermediate Similarity	0.7068	NPC176127
Intermediate Similarity	0.7059	NPC477111
Intermediate Similarity	0.7056	NPC470126
Intermediate Similarity	0.7056	NPC6215
Intermediate Similarity	0.7056	NPC157931
Intermediate Similarity	0.7052	NPC280853
Intermediate Similarity	0.705	NPC176538
Intermediate Similarity	0.7047	NPC171171
Intermediate Similarity	0.7044	NPC477113
Intermediate Similarity	0.7041	NPC280964
Intermediate Similarity	0.7041	NPC114335
Intermediate Similarity	0.7041	NPC141915
Intermediate Similarity	0.7037	NPC184964
Intermediate Similarity	0.7033	NPC469727
Intermediate Similarity	0.7021	NPC312872
Intermediate Similarity	0.7011	NPC245657
Intermediate Similarity	0.7011	NPC285016
Intermediate Similarity	0.701	NPC46580
Intermediate Similarity	0.701	NPC270918
Intermediate Similarity	0.701	NPC254762
Remote Similarity	0.6995	NPC25899
Remote Similarity	0.6994	NPC471596
Remote Similarity	0.699	NPC85273
Remote Similarity	0.6986	NPC477110
Remote Similarity	0.6986	NPC470799
Remote Similarity	0.6986	NPC8022
Remote Similarity	0.6982	NPC39092
Remote Similarity	0.6973	NPC471178
Remote Similarity	0.6967	NPC48317
Remote Similarity	0.6961	NPC476121
Remote Similarity	0.6961	NPC475841
Remote Similarity	0.6961	NPC476124
Remote Similarity	0.6961	NPC474145
Remote Similarity	0.6959	NPC476451
Remote Similarity	0.6957	NPC48192
Remote Similarity	0.6952	NPC314940
Remote Similarity	0.6952	NPC473764
Remote Similarity	0.6948	NPC280272
Remote Similarity	0.6947	NPC283152
Remote Similarity	0.6944	NPC153769
Remote Similarity	0.6931	NPC95898
Remote Similarity	0.693	NPC132631
Remote Similarity	0.693	NPC103687
Remote Similarity	0.6923	NPC141353
Remote Similarity	0.6907	NPC42591
Remote Similarity	0.6905	NPC183407
Remote Similarity	0.69	NPC243834
Remote Similarity	0.69	NPC70956
Remote Similarity	0.6897	NPC135887
Remote Similarity	0.6897	NPC475085
Remote Similarity	0.6897	NPC475112
Remote Similarity	0.6897	NPC199277
Remote Similarity	0.6897	NPC291535
Remote Similarity	0.6893	NPC471598
Remote Similarity	0.6893	NPC82548
Remote Similarity	0.6893	NPC18348
Remote Similarity	0.6887	NPC250178
Remote Similarity	0.6878	NPC472111
Remote Similarity	0.6878	NPC471294
Remote Similarity	0.6866	NPC306376
Remote Similarity	0.6866	NPC253580
Remote Similarity	0.6865	NPC177404
Remote Similarity	0.6864	NPC208898
Remote Similarity	0.6862	NPC164664
Remote Similarity	0.686	NPC80596
Remote Similarity	0.686	NPC209769
Remote Similarity	0.6856	NPC62069
Remote Similarity	0.6849	NPC207686
Remote Similarity	0.6848	NPC84508
Remote Similarity	0.6845	NPC193777
Remote Similarity	0.6845	NPC53344
Remote Similarity	0.6842	NPC303225
Remote Similarity	0.6842	NPC128084
Remote Similarity	0.6842	NPC48353
Remote Similarity	0.6839	NPC206201
Remote Similarity	0.6839	NPC474798
Remote Similarity	0.6833	NPC295228
Remote Similarity	0.6832	NPC18487
Remote Similarity	0.6832	NPC128823
Remote Similarity	0.6827	NPC167860
Remote Similarity	0.6827	NPC123976
Remote Similarity	0.6825	NPC469928
Remote Similarity	0.6816	NPC156704
Remote Similarity	0.6813	NPC26872
Remote Similarity	0.6811	NPC285635
Remote Similarity	0.6802	NPC110741
Remote Similarity	0.68	NPC471594
Remote Similarity	0.68	NPC195314
Remote Similarity	0.6798	NPC315957
Remote Similarity	0.6796	NPC304183
Remote Similarity	0.6791	NPC162748
Remote Similarity	0.6789	NPC471762
Remote Similarity	0.6786	NPC61350
Remote Similarity	0.678	NPC245816
Remote Similarity	0.678	NPC476138
Remote Similarity	0.678	NPC469440
Remote Similarity	0.6779	NPC185782
Remote Similarity	0.6774	NPC59779
Remote Similarity	0.6774	NPC124542
Remote Similarity	0.6774	NPC471177
Remote Similarity	0.6771	NPC41679
Remote Similarity	0.6769	NPC84478
Remote Similarity	0.6766	NPC472193
Remote Similarity	0.6765	NPC232727
Remote Similarity	0.6762	NPC112206
Remote Similarity	0.6762	NPC26679
Remote Similarity	0.6762	NPC202605
Remote Similarity	0.675	NPC45850
Remote Similarity	0.6748	NPC285558
Remote Similarity	0.6744	NPC473317
Remote Similarity	0.6743	NPC257851
Remote Similarity	0.6738	NPC74619
Remote Similarity	0.6738	NPC118511
Remote Similarity	0.6738	NPC97367
Remote Similarity	0.6736	NPC472443
Remote Similarity	0.6732	NPC470678
Remote Similarity	0.6731	NPC470931
Remote Similarity	0.673	NPC477610
Remote Similarity	0.673	NPC471080
Remote Similarity	0.673	NPC316181
Remote Similarity	0.673	NPC469592
Remote Similarity	0.673	NPC151781
Remote Similarity	0.673	NPC74562
Remote Similarity	0.6725	NPC472067
Remote Similarity	0.6725	NPC472066
Remote Similarity	0.6725	NPC472031

Drug Structure

NPD2762 OpenBabel08211702552D 32 35 0 0 0 0 0 0 0 0999 V2000 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 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 4.3301 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 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 2 0 0 0 0 2 6 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 2 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 25 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 24 2 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 19 27 1 0 0 0 0 19 28 1 0 0 0 0 20 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000246
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10427712
ChEBI
CAS Number

Drug Properties

Molecular Weight	346.12
ALogP	-2.7212
MLogP	2.56
XLogP	2.358
HDA	6
HBD	5
Rotatable Bonds	5
TPSA	140.5
RO5 Violation	0