NPASS drugs

Drug Information

Drug ID:	NPD5949
Drug Name:	Taselisib
Molecular Formula:	C24H28N8O2
Canonical SMILES:	Cc1nn(c(n1)c1cn2c(n1)c1ccc(cc1OCC2)c1cnn(c1)C(C(=N)O)(C)C)C(C)C
Standard InCHI:	InChI=1S/C24H28N8O2/c1-14(2)32-22(27-15(3)29-32)19-13-30-8-9-34-20-10-16(6-7-18(20)21(30)28-19)17-11-26-31(12-17)24(4,5)23(25)33/h6-7,10-14H,8-9H2,1-5H3,(H2,25,33)
Standard InCHIKey:	BEUQXVWXFDOSAQ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5949

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	586
0.1-0.2	4906
0.2-0.3	8442
0.3-0.4	11944
0.4-0.5	3102
0.5-0.6	1510
0.6-0.7	386
0.7-0.8	14
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	0.75	NPC160666
Intermediate Similarity	0.7258	NPC130570
Intermediate Similarity	0.7188	NPC30540
Intermediate Similarity	0.7165	NPC180504
Intermediate Similarity	0.7083	NPC475774
Intermediate Similarity	0.702	NPC242923
Intermediate Similarity	0.7011	NPC477796
Intermediate Similarity	0.7011	NPC477806
Intermediate Similarity	0.7011	NPC477805
Intermediate Similarity	0.7011	NPC477795
Intermediate Similarity	0.7008	NPC314954
Intermediate Similarity	0.7008	NPC472031
Intermediate Similarity	0.7008	NPC472067
Intermediate Similarity	0.7008	NPC472066
Remote Similarity	0.6973	NPC39092
Remote Similarity	0.696	NPC308906
Remote Similarity	0.696	NPC250178
Remote Similarity	0.6926	NPC469554
Remote Similarity	0.6923	NPC471603
Remote Similarity	0.6914	NPC63109
Remote Similarity	0.6908	NPC295452
Remote Similarity	0.6908	NPC171393
Remote Similarity	0.6898	NPC476465
Remote Similarity	0.6889	NPC150447
Remote Similarity	0.6868	NPC472068
Remote Similarity	0.6836	NPC107160
Remote Similarity	0.6822	NPC21461
Remote Similarity	0.6795	NPC101543
Remote Similarity	0.6792	NPC194967
Remote Similarity	0.6787	NPC26679
Remote Similarity	0.6772	NPC17305
Remote Similarity	0.6772	NPC310118
Remote Similarity	0.6735	NPC476138
Remote Similarity	0.6735	NPC245816
Remote Similarity	0.6708	NPC187558
Remote Similarity	0.6706	NPC470799
Remote Similarity	0.6706	NPC8022
Remote Similarity	0.6705	NPC187145
Remote Similarity	0.6705	NPC110151
Remote Similarity	0.6705	NPC477861
Remote Similarity	0.6694	NPC267928
Remote Similarity	0.6693	NPC476287
Remote Similarity	0.6693	NPC213530
Remote Similarity	0.6693	NPC193267
Remote Similarity	0.6681	NPC472289
Remote Similarity	0.668	NPC19872
Remote Similarity	0.668	NPC12100
Remote Similarity	0.668	NPC176538
Remote Similarity	0.6679	NPC81175
Remote Similarity	0.6667	NPC56271
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC185782
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6654	NPC115595
Remote Similarity	0.6653	NPC232727
Remote Similarity	0.664	NPC170114
Remote Similarity	0.664	NPC167860
Remote Similarity	0.664	NPC123976
Remote Similarity	0.6639	NPC307963
Remote Similarity	0.663	NPC26543
Remote Similarity	0.6617	NPC471891
Remote Similarity	0.6615	NPC315822
Remote Similarity	0.6612	NPC121772
Remote Similarity	0.6601	NPC470549
Remote Similarity	0.66	NPC174672
Remote Similarity	0.66	NPC469589
Remote Similarity	0.6596	NPC77101
Remote Similarity	0.659	NPC69843
Remote Similarity	0.6584	NPC251090
Remote Similarity	0.6582	NPC74619
Remote Similarity	0.6578	NPC141053
Remote Similarity	0.6577	NPC473185
Remote Similarity	0.6574	NPC5145
Remote Similarity	0.6573	NPC475070
Remote Similarity	0.6571	NPC18487
Remote Similarity	0.657	NPC84853
Remote Similarity	0.6562	NPC477633
Remote Similarity	0.6561	NPC478074
Remote Similarity	0.656	NPC82548
Remote Similarity	0.656	NPC287208
Remote Similarity	0.6556	NPC92111
Remote Similarity	0.6549	NPC476041
Remote Similarity	0.6549	NPC304926
Remote Similarity	0.6537	NPC132642
Remote Similarity	0.6534	NPC174758
Remote Similarity	0.6515	NPC76748
Remote Similarity	0.6502	NPC475253
Remote Similarity	0.6496	NPC471080
Remote Similarity	0.6496	NPC469592
Remote Similarity	0.648	NPC472111
Remote Similarity	0.6473	NPC296527
Remote Similarity	0.6466	NPC295228
Remote Similarity	0.6457	NPC94157
Remote Similarity	0.6453	NPC220852
Remote Similarity	0.6448	NPC60621
Remote Similarity	0.6442	NPC285343
Remote Similarity	0.6442	NPC28945
Remote Similarity	0.644	NPC285558
Remote Similarity	0.6437	NPC313884
Remote Similarity	0.6437	NPC98371
Remote Similarity	0.6431	NPC282247
Remote Similarity	0.6429	NPC475910
Remote Similarity	0.6426	NPC317054
Remote Similarity	0.6426	NPC258048
Remote Similarity	0.6421	NPC472434
Remote Similarity	0.6417	NPC208284
Remote Similarity	0.6412	NPC227908
Remote Similarity	0.6412	NPC2497
Remote Similarity	0.6411	NPC315957
Remote Similarity	0.6408	NPC280638
Remote Similarity	0.6406	NPC50511
Remote Similarity	0.6403	NPC478006
Remote Similarity	0.64	NPC223427
Remote Similarity	0.6395	NPC469594
Remote Similarity	0.6395	NPC467439
Remote Similarity	0.6394	NPC471614
Remote Similarity	0.6392	NPC112206
Remote Similarity	0.6392	NPC202605
Remote Similarity	0.6388	NPC6215
Remote Similarity	0.6382	NPC13880
Remote Similarity	0.6382	NPC472193
Remote Similarity	0.6381	NPC274982
Remote Similarity	0.6381	NPC473183
Remote Similarity	0.6381	NPC62995
Remote Similarity	0.6381	NPC15801
Remote Similarity	0.6378	NPC11464
Remote Similarity	0.6375	NPC264166
Remote Similarity	0.6375	NPC470500
Remote Similarity	0.6375	NPC47059
Remote Similarity	0.6375	NPC118832
Remote Similarity	0.6375	NPC36229
Remote Similarity	0.6375	NPC274291
Remote Similarity	0.6375	NPC476581
Remote Similarity	0.6375	NPC16452
Remote Similarity	0.6375	NPC329708
Remote Similarity	0.6375	NPC165349
Remote Similarity	0.6374	NPC125597
Remote Similarity	0.6374	NPC471615
Remote Similarity	0.6371	NPC476167
Remote Similarity	0.6371	NPC473179
Remote Similarity	0.6371	NPC287437
Remote Similarity	0.637	NPC99891
Remote Similarity	0.6367	NPC266931
Remote Similarity	0.6367	NPC473184
Remote Similarity	0.6364	NPC237978
Remote Similarity	0.636	NPC478010
Remote Similarity	0.636	NPC161887
Remote Similarity	0.6357	NPC101350
Remote Similarity	0.6357	NPC11408
Remote Similarity	0.6353	NPC54981
Remote Similarity	0.6346	NPC477533
Remote Similarity	0.6335	NPC103388
Remote Similarity	0.6332	NPC303658
Remote Similarity	0.6331	NPC239954
Remote Similarity	0.6331	NPC53534
Remote Similarity	0.6331	NPC192315
Remote Similarity	0.6328	NPC171409
Remote Similarity	0.6328	NPC296482
Remote Similarity	0.6328	NPC96405
Remote Similarity	0.6328	NPC53069
Remote Similarity	0.6328	NPC202768
Remote Similarity	0.6328	NPC316981
Remote Similarity	0.632	NPC235685
Remote Similarity	0.6318	NPC314882
Remote Similarity	0.6316	NPC476451
Remote Similarity	0.6314	NPC113369
Remote Similarity	0.6312	NPC152620
Remote Similarity	0.6312	NPC35761
Remote Similarity	0.631	NPC217554
Remote Similarity	0.6308	NPC292958
Remote Similarity	0.6307	NPC284678
Remote Similarity	0.6306	NPC325976
Remote Similarity	0.6302	NPC477607
Remote Similarity	0.6301	NPC198673
Remote Similarity	0.63	NPC284141
Remote Similarity	0.6292	NPC219963
Remote Similarity	0.6291	NPC91868
Remote Similarity	0.6291	NPC63971
Remote Similarity	0.6285	NPC474145
Remote Similarity	0.6285	NPC475841
Remote Similarity	0.6285	NPC470164
Remote Similarity	0.6285	NPC323345
Remote Similarity	0.628	NPC329747
Remote Similarity	0.628	NPC329793
Remote Similarity	0.627	NPC200836
Remote Similarity	0.6269	NPC473822
Remote Similarity	0.6269	NPC255800
Remote Similarity	0.6269	NPC96584
Remote Similarity	0.6268	NPC315467
Remote Similarity	0.6265	NPC168911
Remote Similarity	0.6265	NPC473180
Remote Similarity	0.6265	NPC472098
Remote Similarity	0.6264	NPC323244
Remote Similarity	0.626	NPC471506
Remote Similarity	0.626	NPC473317
Remote Similarity	0.6255	NPC31930
Remote Similarity	0.6255	NPC260434
Remote Similarity	0.6255	NPC171171
Remote Similarity	0.625	NPC242209
Remote Similarity	0.625	NPC290689

Drug Structure

NPD5949 OpenBabel08211708292D 36 40 0 0 0 0 0 0 0 0999 V2000 -0.6807 1.5927 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7197 0.2068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5311 -0.5379 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4220 -2.7538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4275 -2.8583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6642 -0.8337 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -1.0416 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0836 -3.8300 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0089 -4.2092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0243 -2.5279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7182 -0.4553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0546 -2.0380 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8476 -2.5754 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8001 0.5998 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5312 -0.5230 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3333 -1.5768 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3115 -1.3689 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3770 -1.9926 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8327 -1.5755 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0462 -2.7358 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3788 -2.0524 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0150 -0.9999 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6432 -1.3570 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8342 -1.9448 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5387 -0.3624 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.7127 -0.5599 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9314 -1.3231 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7790 -1.2523 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9556 0.2948 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 -2.8701 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9207 -1.5380 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 -10.5568 -1.7637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8824 -3.7223 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.3477 0.2253 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3658 -1.1759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 24 1 0 0 0 0 5 24 1 0 0 0 0 6 7 2 0 0 0 0 6 16 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 9 34 1 0 0 0 0 10 16 2 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 26 2 0 0 0 0 12 17 2 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 30 1 0 0 0 0 14 32 1 0 0 0 0 15 27 1 0 0 0 0 15 29 2 0 0 0 0 16 17 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 28 1 0 0 0 0 20 34 1 0 0 0 0 21 28 2 0 0 0 0 21 30 1 0 0 0 0 22 27 2 0 0 0 0 22 32 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 33 1 0 0 0 0 24 31 1 0 0 0 0 25 35 1 0 0 0 0 26 31 1 0 0 0 0 29 32 1 0 0 0 0 33 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002346
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51001932
ChEBI
CAS Number

Drug Properties

Molecular Weight	460.23
ALogP	0.5247
MLogP	3
XLogP	2.979
HDA	9
HBD	2
Rotatable Bonds	11
TPSA	119.66
RO5 Violation	0