NPASS drugs

Drug Information

Drug ID:	NPD7786
Drug Name:	GDC-0834
Molecular Formula:	C33H36N6O3S
Canonical SMILES:	CN1CCN(C(=O)[C@H]1c1ccc(cc1)N=c1[nH]c(cn(c1=O)C)c1cccc(c1C)NC(=O)c1cc2c(s1)CCCC2)C
Standard InCHI:	InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
Standard InCHIKey:	CDOOFZZILLRUQH-GDLZYMKVSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7786

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	434
0.1-0.2	2973
0.2-0.3	11889
0.3-0.4	11251
0.4-0.5	2863
0.5-0.6	1360
0.6-0.7	119
0.7-0.8	1
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	0.7143	NPC295021
Remote Similarity	0.691	NPC2823
Remote Similarity	0.6904	NPC21429
Remote Similarity	0.6854	NPC207554
Remote Similarity	0.6818	NPC300299
Remote Similarity	0.6798	NPC83214
Remote Similarity	0.672	NPC117032
Remote Similarity	0.6715	NPC106118
Remote Similarity	0.6667	NPC242269
Remote Similarity	0.6667	NPC222029
Remote Similarity	0.6632	NPC276085
Remote Similarity	0.6614	NPC84317
Remote Similarity	0.66	NPC470205
Remote Similarity	0.6598	NPC475248
Remote Similarity	0.6598	NPC63047
Remote Similarity	0.6579	NPC104345
Remote Similarity	0.6578	NPC66936
Remote Similarity	0.6554	NPC207428
Remote Similarity	0.6545	NPC154478
Remote Similarity	0.6538	NPC471164
Remote Similarity	0.6535	NPC133003
Remote Similarity	0.6528	NPC138293
Remote Similarity	0.6528	NPC113056
Remote Similarity	0.6526	NPC225400
Remote Similarity	0.6522	NPC136002
Remote Similarity	0.6495	NPC471155
Remote Similarity	0.6495	NPC472538
Remote Similarity	0.6495	NPC470786
Remote Similarity	0.649	NPC472539
Remote Similarity	0.649	NPC472540
Remote Similarity	0.649	NPC470787
Remote Similarity	0.6482	NPC14849
Remote Similarity	0.648	NPC162417
Remote Similarity	0.648	NPC316104
Remote Similarity	0.6468	NPC471741
Remote Similarity	0.6465	NPC270241
Remote Similarity	0.6459	NPC472541
Remote Similarity	0.6459	NPC471199
Remote Similarity	0.6459	NPC472542
Remote Similarity	0.6422	NPC135601
Remote Similarity	0.6422	NPC6865
Remote Similarity	0.6422	NPC17273
Remote Similarity	0.6422	NPC141612
Remote Similarity	0.6422	NPC471194
Remote Similarity	0.6422	NPC153980
Remote Similarity	0.6422	NPC471193
Remote Similarity	0.6393	NPC130251
Remote Similarity	0.6392	NPC469741
Remote Similarity	0.6383	NPC109787
Remote Similarity	0.6382	NPC328611
Remote Similarity	0.6376	NPC72956
Remote Similarity	0.6372	NPC471191
Remote Similarity	0.6368	NPC131450
Remote Similarity	0.6368	NPC147298
Remote Similarity	0.6368	NPC182057
Remote Similarity	0.6359	NPC471574
Remote Similarity	0.6337	NPC286994
Remote Similarity	0.6337	NPC88110
Remote Similarity	0.6329	NPC324091
Remote Similarity	0.6327	NPC471130
Remote Similarity	0.6298	NPC276430
Remote Similarity	0.6279	NPC295548
Remote Similarity	0.627	NPC301760
Remote Similarity	0.6261	NPC471192
Remote Similarity	0.625	NPC192533
Remote Similarity	0.625	NPC161861
Remote Similarity	0.6239	NPC285192
Remote Similarity	0.6224	NPC88970
Remote Similarity	0.6219	NPC248862
Remote Similarity	0.6207	NPC474041
Remote Similarity	0.6205	NPC248601
Remote Similarity	0.6201	NPC209389
Remote Similarity	0.619	NPC324445
Remote Similarity	0.6172	NPC471196
Remote Similarity	0.6172	NPC471195
Remote Similarity	0.6171	NPC257490
Remote Similarity	0.6171	NPC103292
Remote Similarity	0.617	NPC470822
Remote Similarity	0.6161	NPC471197
Remote Similarity	0.615	NPC471943
Remote Similarity	0.6135	NPC307396
Remote Similarity	0.6133	NPC126458
Remote Similarity	0.6133	NPC471198
Remote Similarity	0.6129	NPC317701
Remote Similarity	0.6124	NPC473666
Remote Similarity	0.6117	NPC469537
Remote Similarity	0.6114	NPC179605
Remote Similarity	0.6114	NPC112373
Remote Similarity	0.6114	NPC258531
Remote Similarity	0.6114	NPC279385
Remote Similarity	0.6114	NPC161956
Remote Similarity	0.6111	NPC189116
Remote Similarity	0.6108	NPC471743
Remote Similarity	0.6108	NPC475607
Remote Similarity	0.6104	NPC56109
Remote Similarity	0.6104	NPC191382
Remote Similarity	0.6102	NPC254698
Remote Similarity	0.6096	NPC470301
Remote Similarity	0.6095	NPC128582
Remote Similarity	0.6095	NPC313293
Remote Similarity	0.608	NPC475915
Remote Similarity	0.6078	NPC474081
Remote Similarity	0.6077	NPC187231
Remote Similarity	0.6075	NPC469560
Remote Similarity	0.607	NPC472118
Remote Similarity	0.6059	NPC475594
Remote Similarity	0.6057	NPC226143
Remote Similarity	0.6057	NPC177684
Remote Similarity	0.6057	NPC291962
Remote Similarity	0.6056	NPC294693
Remote Similarity	0.6056	NPC198401
Remote Similarity	0.6053	NPC313850
Remote Similarity	0.6048	NPC103119
Remote Similarity	0.6045	NPC268534
Remote Similarity	0.6039	NPC470317
Remote Similarity	0.6037	NPC471944
Remote Similarity	0.6027	NPC88115
Remote Similarity	0.601	NPC68650
Remote Similarity	0.601	NPC473329
Remote Similarity	0.6	NPC322433
Remote Similarity	0.599	NPC91895
Remote Similarity	0.5981	NPC308931
Remote Similarity	0.5981	NPC99939
Remote Similarity	0.5978	NPC130655
Remote Similarity	0.5974	NPC19170
Remote Similarity	0.5973	NPC147983
Remote Similarity	0.5973	NPC177996
Remote Similarity	0.5972	NPC34837
Remote Similarity	0.5972	NPC255909
Remote Similarity	0.5971	NPC11126
Remote Similarity	0.5971	NPC475761
Remote Similarity	0.597	NPC279527
Remote Similarity	0.597	NPC214960
Remote Similarity	0.5966	NPC297862
Remote Similarity	0.5962	NPC216550
Remote Similarity	0.5961	NPC355
Remote Similarity	0.5959	NPC321617
Remote Similarity	0.5957	NPC220851
Remote Similarity	0.5957	NPC477516
Remote Similarity	0.5953	NPC102592
Remote Similarity	0.5953	NPC79356
Remote Similarity	0.5952	NPC94752
Remote Similarity	0.5951	NPC151635
Remote Similarity	0.595	NPC328270
Remote Similarity	0.5946	NPC470491
Remote Similarity	0.5944	NPC79698
Remote Similarity	0.5942	NPC91179
Remote Similarity	0.5942	NPC16659
Remote Similarity	0.5936	NPC106757
Remote Similarity	0.5933	NPC477003
Remote Similarity	0.5933	NPC228835
Remote Similarity	0.5931	NPC476817
Remote Similarity	0.5926	NPC22082
Remote Similarity	0.5926	NPC167710
Remote Similarity	0.5926	NPC186284
Remote Similarity	0.5924	NPC473962
Remote Similarity	0.5924	NPC229484
Remote Similarity	0.5924	NPC53044
Remote Similarity	0.5923	NPC157931
Remote Similarity	0.5923	NPC257851
Remote Similarity	0.592	NPC288232
Remote Similarity	0.5918	NPC281094
Remote Similarity	0.5915	NPC476460
Remote Similarity	0.5909	NPC143325
Remote Similarity	0.5907	NPC254798
Remote Similarity	0.5907	NPC469740
Remote Similarity	0.5902	NPC469529
Remote Similarity	0.5902	NPC472245
Remote Similarity	0.5902	NPC473417
Remote Similarity	0.59	NPC282339
Remote Similarity	0.59	NPC194881
Remote Similarity	0.59	NPC99632
Remote Similarity	0.5897	NPC154602
Remote Similarity	0.5897	NPC243756
Remote Similarity	0.5897	NPC471762
Remote Similarity	0.5897	NPC66777
Remote Similarity	0.5896	NPC292675
Remote Similarity	0.5894	NPC475094
Remote Similarity	0.5894	NPC265710
Remote Similarity	0.5888	NPC471386
Remote Similarity	0.5887	NPC155444
Remote Similarity	0.5885	NPC117027
Remote Similarity	0.5882	NPC471123
Remote Similarity	0.5882	NPC318183
Remote Similarity	0.5877	NPC15384
Remote Similarity	0.5877	NPC473615
Remote Similarity	0.5877	NPC244425
Remote Similarity	0.5876	NPC237649
Remote Similarity	0.5876	NPC300596
Remote Similarity	0.5874	NPC66699
Remote Similarity	0.5871	NPC21174
Remote Similarity	0.5871	NPC478182
Remote Similarity	0.5871	NPC271797
Remote Similarity	0.5866	NPC39818
Remote Similarity	0.5855	NPC469735
Remote Similarity	0.5855	NPC470440
Remote Similarity	0.5854	NPC473743
Remote Similarity	0.5847	NPC150863
Remote Similarity	0.5844	NPC474896
Remote Similarity	0.5841	NPC110602

Drug Structure

NPD7786 OpenBabel08211712032D 45 50 0 0 1 0 0 0 0 0999 V2000 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6962 6.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 6.2709 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 5.4049 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 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 -6.1962 5.4049 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 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3871 3.5878 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 -2.5981 1.5000 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 -4.6962 4.5388 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 -1.7321 2.0000 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 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 4.5388 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 0.0000 0.0000 C 0 0 2 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 -5.1962 2.0000 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 0.8660 0.5000 0.0000 C 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 -0.0000 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -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 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0052 3.5878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 37 1 0 0 0 0 3 38 1 0 0 0 0 4 39 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 22 1 0 0 0 0 9 24 1 0 0 0 0 10 25 2 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 21 2 0 0 0 0 13 15 2 0 0 0 0 13 21 1 0 0 0 0 14 23 2 0 0 0 0 15 23 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 28 2 0 0 0 0 19 26 2 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 22 27 2 0 0 0 0 23 34 1 0 0 0 0 24 26 1 0 0 0 0 25 36 1 0 0 0 0 26 35 1 0 0 0 0 27 43 1 0 0 0 0 28 31 1 0 0 0 0 28 43 1 0 0 0 0 29 21 1 1 0 0 0 29 32 1 0 0 0 0 29 37 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 3 0 0 0 30 35 1 0 0 0 0 31 36 1 0 0 0 0 31 40 2 0 0 0 0 32 38 1 0 0 0 0 32 41 2 0 0 0 0 33 39 1 0 0 0 0 33 42 2 0 0 0 0 35 44 1 0 0 0 0 36 45 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004022
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	596.26
ALogP	-1.7202
MLogP	3.99
XLogP	5.582
HDA	9
HBD	2
Rotatable Bonds	10
TPSA	125.59
RO5 Violation	1