NPASS drugs

Drug Information

Drug ID:	NPD7445
Drug Name:	Gsk-1070916
Molecular Formula:	C30H33N7O
Canonical SMILES:	CCn1nc(c(c1)c1ccnc2c1cc([nH]2)c1cccc(c1)CN(C)C)c1ccc(cc1)NC(=O)N(C)C
Standard InCHI:	InChI=1S/C30H33N7O/c1-6-37-19-26(28(34-37)21-10-12-23(13-11-21)32-30(38)36(4)5)24-14-15-31-29-25(24)17-27(33-29)22-9-7-8-20(16-22)18-35(2)3/h7-17,19H,6,18H2,1-5H3,(H,31,33)(H,32,38)
Standard InCHIKey:	QTBWCSQGBMPECM-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7445

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	817
0.1-0.2	10045
0.2-0.3	14323
0.3-0.4	2559
0.4-0.5	1403
0.5-0.6	1177
0.6-0.7	535
0.7-0.8	31
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	0.7656	NPC317054
Intermediate Similarity	0.744	NPC469308
Intermediate Similarity	0.7411	NPC16659
Intermediate Similarity	0.7397	NPC130570
Intermediate Similarity	0.7382	NPC317105
Intermediate Similarity	0.7361	NPC267811
Intermediate Similarity	0.736	NPC265710
Intermediate Similarity	0.733	NPC470203
Intermediate Similarity	0.7311	NPC116555
Intermediate Similarity	0.731	NPC240088
Intermediate Similarity	0.731	NPC473380
Intermediate Similarity	0.7296	NPC471579
Intermediate Similarity	0.7277	NPC44773
Intermediate Similarity	0.7277	NPC215584
Intermediate Similarity	0.7277	NPC470204
Intermediate Similarity	0.7273	NPC53947
Intermediate Similarity	0.7204	NPC288838
Intermediate Similarity	0.7173	NPC216643
Intermediate Similarity	0.7172	NPC280852
Intermediate Similarity	0.7143	NPC470233
Intermediate Similarity	0.7135	NPC92796
Intermediate Similarity	0.7135	NPC135141
Intermediate Similarity	0.7098	NPC122141
Intermediate Similarity	0.7094	NPC308931
Intermediate Similarity	0.7094	NPC99939
Intermediate Similarity	0.7047	NPC56765
Intermediate Similarity	0.7041	NPC49217
Intermediate Similarity	0.7021	NPC143872
Intermediate Similarity	0.7018	NPC471603
Intermediate Similarity	0.7016	NPC325903
Intermediate Similarity	0.7016	NPC200214
Remote Similarity	0.6979	NPC120070
Remote Similarity	0.6943	NPC935
Remote Similarity	0.6943	NPC267078
Remote Similarity	0.6939	NPC90723
Remote Similarity	0.6935	NPC469779
Remote Similarity	0.6935	NPC469780
Remote Similarity	0.6935	NPC469784
Remote Similarity	0.6935	NPC469767
Remote Similarity	0.6935	NPC469783
Remote Similarity	0.6935	NPC469761
Remote Similarity	0.6935	NPC469768
Remote Similarity	0.693	NPC69843
Remote Similarity	0.6923	NPC229173
Remote Similarity	0.6913	NPC474357
Remote Similarity	0.69	NPC470323
Remote Similarity	0.6898	NPC469766
Remote Similarity	0.6895	NPC114209
Remote Similarity	0.6895	NPC201380
Remote Similarity	0.6895	NPC179787
Remote Similarity	0.6882	NPC110126
Remote Similarity	0.6882	NPC73767
Remote Similarity	0.6881	NPC59269
Remote Similarity	0.6878	NPC204141
Remote Similarity	0.6875	NPC231536
Remote Similarity	0.6872	NPC206819
Remote Similarity	0.6872	NPC300238
Remote Similarity	0.6872	NPC318065
Remote Similarity	0.6865	NPC314102
Remote Similarity	0.6865	NPC251722
Remote Similarity	0.6863	NPC307191
Remote Similarity	0.6859	NPC321911
Remote Similarity	0.6857	NPC474180
Remote Similarity	0.6857	NPC188821
Remote Similarity	0.6842	NPC63545
Remote Similarity	0.6833	NPC282247
Remote Similarity	0.6823	NPC24678
Remote Similarity	0.6823	NPC105818
Remote Similarity	0.6818	NPC54981
Remote Similarity	0.6816	NPC477611
Remote Similarity	0.6806	NPC317701
Remote Similarity	0.6806	NPC469811
Remote Similarity	0.6804	NPC476219
Remote Similarity	0.6802	NPC225018
Remote Similarity	0.68	NPC194411
Remote Similarity	0.6789	NPC470440
Remote Similarity	0.6789	NPC314372
Remote Similarity	0.6786	NPC475990
Remote Similarity	0.6786	NPC474880
Remote Similarity	0.6786	NPC221786
Remote Similarity	0.6774	NPC473376
Remote Similarity	0.6774	NPC105127
Remote Similarity	0.6774	NPC84911
Remote Similarity	0.6772	NPC190296
Remote Similarity	0.6767	NPC180504
Remote Similarity	0.6763	NPC15102
Remote Similarity	0.6758	NPC314957
Remote Similarity	0.6753	NPC259644
Remote Similarity	0.6753	NPC469786
Remote Similarity	0.6753	NPC469765
Remote Similarity	0.6753	NPC469763
Remote Similarity	0.6753	NPC469760
Remote Similarity	0.6753	NPC25008
Remote Similarity	0.6753	NPC73952
Remote Similarity	0.6735	NPC286427
Remote Similarity	0.6735	NPC236711
Remote Similarity	0.6731	NPC135601
Remote Similarity	0.6731	NPC141612
Remote Similarity	0.6731	NPC17273
Remote Similarity	0.6731	NPC94752
Remote Similarity	0.6729	NPC474389
Remote Similarity	0.672	NPC261195
Remote Similarity	0.672	NPC96102
Remote Similarity	0.672	NPC29886
Remote Similarity	0.6719	NPC21605
Remote Similarity	0.6718	NPC212376
Remote Similarity	0.6718	NPC476297
Remote Similarity	0.6718	NPC80597
Remote Similarity	0.6718	NPC75540
Remote Similarity	0.6718	NPC211572
Remote Similarity	0.6718	NPC70922
Remote Similarity	0.6716	NPC474897
Remote Similarity	0.6715	NPC21429
Remote Similarity	0.6701	NPC41257
Remote Similarity	0.67	NPC275305
Remote Similarity	0.67	NPC37423
Remote Similarity	0.6696	NPC470731
Remote Similarity	0.6696	NPC470732
Remote Similarity	0.6683	NPC201634
Remote Similarity	0.6683	NPC478184
Remote Similarity	0.6683	NPC478182
Remote Similarity	0.6682	NPC71238
Remote Similarity	0.6682	NPC476460
Remote Similarity	0.6667	NPC59084
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.665	NPC161861
Remote Similarity	0.665	NPC314919
Remote Similarity	0.6649	NPC40070
Remote Similarity	0.6649	NPC33421
Remote Similarity	0.6635	NPC108011
Remote Similarity	0.6634	NPC68354
Remote Similarity	0.6633	NPC253687
Remote Similarity	0.6632	NPC471957
Remote Similarity	0.6632	NPC473868
Remote Similarity	0.6632	NPC63157
Remote Similarity	0.662	NPC268744
Remote Similarity	0.662	NPC474318
Remote Similarity	0.662	NPC326422
Remote Similarity	0.662	NPC220797
Remote Similarity	0.662	NPC153123
Remote Similarity	0.662	NPC201266
Remote Similarity	0.662	NPC475914
Remote Similarity	0.6615	NPC159856
Remote Similarity	0.6602	NPC176199
Remote Similarity	0.6602	NPC215795
Remote Similarity	0.6601	NPC82331
Remote Similarity	0.6599	NPC469785
Remote Similarity	0.6596	NPC125746
Remote Similarity	0.6595	NPC179365
Remote Similarity	0.6595	NPC475450
Remote Similarity	0.6592	NPC320968
Remote Similarity	0.659	NPC269203
Remote Similarity	0.659	NPC13456
Remote Similarity	0.659	NPC166209
Remote Similarity	0.659	NPC77241
Remote Similarity	0.6588	NPC472289
Remote Similarity	0.6588	NPC321708
Remote Similarity	0.6584	NPC201700
Remote Similarity	0.6584	NPC63751
Remote Similarity	0.6579	NPC284635
Remote Similarity	0.6579	NPC279081
Remote Similarity	0.6579	NPC2949
Remote Similarity	0.6578	NPC198988
Remote Similarity	0.6573	NPC316018
Remote Similarity	0.6573	NPC316359
Remote Similarity	0.6573	NPC315617
Remote Similarity	0.6573	NPC314058
Remote Similarity	0.6571	NPC474707
Remote Similarity	0.6569	NPC39092
Remote Similarity	0.6567	NPC17751
Remote Similarity	0.6567	NPC280864
Remote Similarity	0.6566	NPC469762
Remote Similarity	0.6562	NPC6865
Remote Similarity	0.6562	NPC153980
Remote Similarity	0.6561	NPC169433
Remote Similarity	0.6559	NPC473930
Remote Similarity	0.6553	NPC284775
Remote Similarity	0.6545	NPC197068
Remote Similarity	0.6542	NPC304203
Remote Similarity	0.654	NPC17059
Remote Similarity	0.6535	NPC160105
Remote Similarity	0.6533	NPC54744
Remote Similarity	0.6533	NPC293487
Remote Similarity	0.6528	NPC86288
Remote Similarity	0.6526	NPC88097
Remote Similarity	0.6522	NPC11126
Remote Similarity	0.6518	NPC72956
Remote Similarity	0.6517	NPC311276
Remote Similarity	0.6515	NPC51054
Remote Similarity	0.6513	NPC282531
Remote Similarity	0.6509	NPC65215
Remote Similarity	0.6509	NPC173028
Remote Similarity	0.6507	NPC470205
Remote Similarity	0.6505	NPC82295
Remote Similarity	0.6505	NPC101165
Remote Similarity	0.6505	NPC474958
Remote Similarity	0.6498	NPC265576
Remote Similarity	0.6492	NPC230002
Remote Similarity	0.6492	NPC115611
Remote Similarity	0.6491	NPC477714

Drug Structure

NPD7445 OpenBabel08211712022D 40 44 0 0 0 0 0 0 0 0999 V2000 -1.4013 -1.0181 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5408 4.6712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1807 2.9770 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 -0.9135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8643 1.6986 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5335 2.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 1.9065 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7044 3.2564 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 4.2346 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2463 3.6007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 2.3963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8936 4.1359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2244 3.3928 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5772 2.8576 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 2.5873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 2.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5990 3.0655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1977 3.8745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4546 4.5436 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 3.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1923 3.9790 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 0.2079 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8717 3.9280 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 1.7024 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 6.2788 3.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 4.2024 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6923 4.8450 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 35 1 0 0 0 0 3 35 1 0 0 0 0 4 36 1 0 0 0 0 5 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 8 20 1 0 0 0 0 9 22 2 0 0 0 0 10 12 1 0 0 0 0 10 21 2 0 0 0 0 11 13 2 0 0 0 0 11 21 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 15 2 0 0 0 0 14 24 1 0 0 0 0 15 31 1 0 0 0 0 16 20 2 0 0 0 0 16 22 1 0 0 0 0 17 25 1 0 0 0 0 17 27 2 0 0 0 0 18 20 1 0 0 0 0 18 35 1 0 0 0 0 19 26 2 0 0 0 0 19 37 1 0 0 0 0 21 28 1 0 0 0 0 22 27 1 0 0 0 0 23 32 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 27 33 1 0 0 0 0 28 34 2 0 0 0 0 29 31 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 36 1 0 0 0 0 30 38 2 0 0 0 0 32 39 1 0 0 0 0 33 40 1 0 0 0 0 34 37 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL001072
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	46885626
ChEBI
CAS Number

Drug Properties

Molecular Weight	507.27
ALogP	-0.2482
MLogP	3.88
XLogP	4.61
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	82.08
RO5 Violation	0