NPASS drugs

Drug Information

Drug ID:	NPD4327
Drug Name:	Gdc-0994
Molecular Formula:	C21H18ClFN6O2
Canonical SMILES:	OC[C@@H](n1ccc(cc1=O)c1ccnc(n1)Nc1ccnn1C)c1ccc(c(c1)F)Cl
Standard InCHI:	InChI=1S/C21H18ClFN6O2/c1-28-19(5-8-25-28)27-21-24-7-4-17(26-21)13-6-9-29(20(31)11-13)18(12-30)14-2-3-15(22)16(23)10-14/h2-11,18,30H,12H2,1H3,(H,24,26,27)/t18-/m1/s1
Standard InCHIKey:	RZUOCXOYPYGSKL-GOSISDBHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4327

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	378
0.1-0.2	3649
0.2-0.3	16987
0.3-0.4	6111
0.4-0.5	1941
0.5-0.6	1639
0.6-0.7	185
0.7-0.8	0
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
Remote Similarity	0.69	NPC54981
Remote Similarity	0.6769	NPC71238
Remote Similarity	0.6709	NPC471192
Remote Similarity	0.6652	NPC153980
Remote Similarity	0.6652	NPC6865
Remote Similarity	0.6609	NPC72956
Remote Similarity	0.657	NPC120070
Remote Similarity	0.6511	NPC471193
Remote Similarity	0.6511	NPC471194
Remote Similarity	0.6483	NPC282247
Remote Similarity	0.6481	NPC317054
Remote Similarity	0.6473	NPC469975
Remote Similarity	0.6459	NPC476464
Remote Similarity	0.6457	NPC472289
Remote Similarity	0.6449	NPC69843
Remote Similarity	0.6446	NPC130570
Remote Similarity	0.6441	NPC94752
Remote Similarity	0.6441	NPC471603
Remote Similarity	0.6429	NPC147983
Remote Similarity	0.6429	NPC177996
Remote Similarity	0.6429	NPC62995
Remote Similarity	0.6419	NPC116961
Remote Similarity	0.6402	NPC238945
Remote Similarity	0.6385	NPC78375
Remote Similarity	0.6385	NPC476446
Remote Similarity	0.6385	NPC469813
Remote Similarity	0.6375	NPC471614
Remote Similarity	0.6351	NPC228835
Remote Similarity	0.6342	NPC56271
Remote Similarity	0.6335	NPC233936
Remote Similarity	0.6329	NPC320968
Remote Similarity	0.6323	NPC15102
Remote Similarity	0.6304	NPC212213
Remote Similarity	0.6296	NPC63751
Remote Similarity	0.629	NPC16659
Remote Similarity	0.6287	NPC471312
Remote Similarity	0.6282	NPC473376
Remote Similarity	0.6273	NPC59269
Remote Similarity	0.6261	NPC242923
Remote Similarity	0.625	NPC470729
Remote Similarity	0.625	NPC477175
Remote Similarity	0.625	NPC474561
Remote Similarity	0.625	NPC49954
Remote Similarity	0.625	NPC470497
Remote Similarity	0.625	NPC54988
Remote Similarity	0.625	NPC477176
Remote Similarity	0.625	NPC470730
Remote Similarity	0.6245	NPC476817
Remote Similarity	0.6245	NPC64216
Remote Similarity	0.6244	NPC265710
Remote Similarity	0.6244	NPC11126
Remote Similarity	0.6239	NPC213629
Remote Similarity	0.6234	NPC239954
Remote Similarity	0.6234	NPC470499
Remote Similarity	0.6234	NPC473640
Remote Similarity	0.6233	NPC478182
Remote Similarity	0.6233	NPC478184
Remote Similarity	0.6225	NPC477177
Remote Similarity	0.6225	NPC474877
Remote Similarity	0.6225	NPC32002
Remote Similarity	0.6225	NPC315348
Remote Similarity	0.6225	NPC475969
Remote Similarity	0.6225	NPC475859
Remote Similarity	0.6223	NPC300183
Remote Similarity	0.6216	NPC24864
Remote Similarity	0.6215	NPC158055
Remote Similarity	0.6208	NPC54744
Remote Similarity	0.6207	NPC100321
Remote Similarity	0.6205	NPC165495
Remote Similarity	0.6201	NPC198673
Remote Similarity	0.62	NPC165743
Remote Similarity	0.62	NPC89987
Remote Similarity	0.6199	NPC68354
Remote Similarity	0.6197	NPC469762
Remote Similarity	0.6195	NPC17059
Remote Similarity	0.6188	NPC47596
Remote Similarity	0.6186	NPC471191
Remote Similarity	0.6186	NPC478185
Remote Similarity	0.6186	NPC282231
Remote Similarity	0.6184	NPC473763
Remote Similarity	0.6184	NPC117244
Remote Similarity	0.6175	NPC63279
Remote Similarity	0.6169	NPC107160
Remote Similarity	0.6164	NPC168911
Remote Similarity	0.6161	NPC48938
Remote Similarity	0.616	NPC243850
Remote Similarity	0.616	NPC160666
Remote Similarity	0.616	NPC54420
Remote Similarity	0.6157	NPC477167
Remote Similarity	0.6157	NPC473342
Remote Similarity	0.6157	NPC470732
Remote Similarity	0.6157	NPC470731
Remote Similarity	0.6157	NPC311276
Remote Similarity	0.6154	NPC469308
Remote Similarity	0.6154	NPC475506
Remote Similarity	0.6151	NPC297642
Remote Similarity	0.615	NPC469785
Remote Similarity	0.615	NPC474707
Remote Similarity	0.6148	NPC250178
Remote Similarity	0.6145	NPC156003
Remote Similarity	0.614	NPC279918
Remote Similarity	0.614	NPC95783
Remote Similarity	0.6134	NPC314957
Remote Similarity	0.6133	NPC171393
Remote Similarity	0.6133	NPC295452
Remote Similarity	0.6128	NPC155143
Remote Similarity	0.6126	NPC473380
Remote Similarity	0.6126	NPC240088
Remote Similarity	0.6123	NPC204565
Remote Similarity	0.6123	NPC317030
Remote Similarity	0.6119	NPC164664
Remote Similarity	0.6116	NPC478157
Remote Similarity	0.6116	NPC192270
Remote Similarity	0.6116	NPC477891
Remote Similarity	0.6109	NPC162860
Remote Similarity	0.6109	NPC469938
Remote Similarity	0.6109	NPC275305
Remote Similarity	0.6109	NPC37423
Remote Similarity	0.6107	NPC281049
Remote Similarity	0.6104	NPC323244
Remote Similarity	0.6104	NPC294693
Remote Similarity	0.6101	NPC49217
Remote Similarity	0.6101	NPC160105
Remote Similarity	0.61	NPC75634
Remote Similarity	0.6099	NPC248462
Remote Similarity	0.6099	NPC12649
Remote Similarity	0.6096	NPC65215
Remote Similarity	0.6096	NPC173028
Remote Similarity	0.6093	NPC293487
Remote Similarity	0.6089	NPC163055
Remote Similarity	0.6085	NPC470233
Remote Similarity	0.6083	NPC194640
Remote Similarity	0.6073	NPC327095
Remote Similarity	0.6073	NPC312942
Remote Similarity	0.6063	NPC313730
Remote Similarity	0.6063	NPC208060
Remote Similarity	0.6059	NPC193761
Remote Similarity	0.6059	NPC471617
Remote Similarity	0.6057	NPC272174
Remote Similarity	0.6056	NPC469765
Remote Similarity	0.6056	NPC73952
Remote Similarity	0.6056	NPC116622
Remote Similarity	0.6056	NPC259644
Remote Similarity	0.6056	NPC25008
Remote Similarity	0.6056	NPC469786
Remote Similarity	0.6056	NPC469760
Remote Similarity	0.6056	NPC469763
Remote Similarity	0.6054	NPC293472
Remote Similarity	0.6048	NPC40455
Remote Similarity	0.6047	NPC477887
Remote Similarity	0.6042	NPC478158
Remote Similarity	0.6032	NPC474896
Remote Similarity	0.6028	NPC80597
Remote Similarity	0.6028	NPC212376
Remote Similarity	0.6028	NPC75540
Remote Similarity	0.6028	NPC70922
Remote Similarity	0.6028	NPC211572
Remote Similarity	0.6027	NPC478183
Remote Similarity	0.6026	NPC171317
Remote Similarity	0.6024	NPC19170
Remote Similarity	0.6023	NPC228206
Remote Similarity	0.6019	NPC230869
Remote Similarity	0.6018	NPC476686
Remote Similarity	0.6018	NPC476688
Remote Similarity	0.6018	NPC105758
Remote Similarity	0.6017	NPC304187
Remote Similarity	0.6017	NPC477166
Remote Similarity	0.6016	NPC308906
Remote Similarity	0.6009	NPC150048
Remote Similarity	0.6009	NPC40779
Remote Similarity	0.6009	NPC203754
Remote Similarity	0.6008	NPC328924
Remote Similarity	0.6008	NPC31097
Remote Similarity	0.6	NPC471593
Remote Similarity	0.6	NPC477549
Remote Similarity	0.6	NPC116555
Remote Similarity	0.6	NPC201700
Remote Similarity	0.6	NPC314491
Remote Similarity	0.6	NPC132631
Remote Similarity	0.6	NPC103687
Remote Similarity	0.6	NPC40530
Remote Similarity	0.6	NPC314281
Remote Similarity	0.6	NPC317430
Remote Similarity	0.6	NPC293917
Remote Similarity	0.6	NPC278874
Remote Similarity	0.5992	NPC328596
Remote Similarity	0.5992	NPC328318
Remote Similarity	0.5992	NPC115595
Remote Similarity	0.5991	NPC285923
Remote Similarity	0.5991	NPC474177
Remote Similarity	0.5991	NPC21429
Remote Similarity	0.5991	NPC314603
Remote Similarity	0.5991	NPC470003
Remote Similarity	0.5985	NPC314882
Remote Similarity	0.5982	NPC248454
Remote Similarity	0.5982	NPC151939
Remote Similarity	0.5976	NPC477714
Remote Similarity	0.5975	NPC107077
Remote Similarity	0.5975	NPC223791
Remote Similarity	0.5975	NPC106771

Drug Structure

NPD4327 OpenBabel08211705262D 33 36 0 0 1 0 0 0 0 0999 V2000 -0.2079 0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.9067 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 6.1097 1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 3.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 1.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2437 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 2.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 4.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7078 4.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3776 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 1.5933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9757 0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 5.5933 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 4.5933 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.6456 -1.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 -0.7431 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 0.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 0.0933 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 6.9757 1.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.5738 1.5933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8417 -0.4067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7796 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4398 1.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 3 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 7 2 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 19 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 24 1 0 0 0 0 8 25 2 0 0 0 0 9 29 1 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 20 1 0 0 0 0 12 30 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 26 2 0 0 0 0 18 12 1 1 0 0 0 18 29 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 20 31 2 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 21 27 1 0 0 0 0 25 28 1 0 0 0 0 27 32 1 0 0 0 0 30 33 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	440.12
ALogP	-0.1025
MLogP	2.67
XLogP	2.13
HDA	8
HBD	2
Rotatable Bonds	10
TPSA	96.17
RO5 Violation	0