NPASS drugs

Drug Information

Drug ID:	NPD6131
Drug Name:	Omipalisib
Molecular Formula:	C25H17F2N5O3S
Canonical SMILES:	COc1ncc(cc1NS(=O)(=O)c1ccc(cc1F)F)c1ccc2c(c1)c(ccn2)c1ccnnc1
Standard InCHI:	InChI=1S/C25H17F2N5O3S/c1-35-25-23(32-36(33,34)24-5-3-18(26)12-21(24)27)11-17(13-29-25)15-2-4-22-20(10-15)19(7-8-28-22)16-6-9-30-31-14-16/h2-14,32H,1H3
Standard InCHIKey:	CGBJSGAELGCMKE-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6131

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	608
0.1-0.2	5391
0.2-0.3	7847
0.3-0.4	12345
0.4-0.5	2531
0.5-0.6	1596
0.6-0.7	547
0.7-0.8	25
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	0.7576	NPC314954
Intermediate Similarity	0.7521	NPC180504
Intermediate Similarity	0.7489	NPC167860
Intermediate Similarity	0.7489	NPC123976
Intermediate Similarity	0.7331	NPC469554
Intermediate Similarity	0.7331	NPC101543
Intermediate Similarity	0.7304	NPC193267
Intermediate Similarity	0.7304	NPC213530
Intermediate Similarity	0.724	NPC19872
Intermediate Similarity	0.7225	NPC208284
Intermediate Similarity	0.722	NPC245816
Intermediate Similarity	0.722	NPC476138
Intermediate Similarity	0.7188	NPC285558
Intermediate Similarity	0.7182	NPC267928
Intermediate Similarity	0.7162	NPC176538
Intermediate Similarity	0.713	NPC232727
Intermediate Similarity	0.7125	NPC24802
Intermediate Similarity	0.7095	NPC295228
Intermediate Similarity	0.7043	NPC26679
Intermediate Similarity	0.7035	NPC264166
Intermediate Similarity	0.7035	NPC274291
Intermediate Similarity	0.7035	NPC47059
Intermediate Similarity	0.7035	NPC118832
Intermediate Similarity	0.7035	NPC165349
Intermediate Similarity	0.7035	NPC329708
Remote Similarity	0.6996	NPC476041
Remote Similarity	0.6996	NPC304926
Remote Similarity	0.6991	NPC475774
Remote Similarity	0.6991	NPC284678
Remote Similarity	0.6987	NPC185782
Remote Similarity	0.697	NPC94157
Remote Similarity	0.6943	NPC477111
Remote Similarity	0.6943	NPC287208
Remote Similarity	0.694	NPC476287
Remote Similarity	0.6933	NPC315957
Remote Similarity	0.6909	NPC134079
Remote Similarity	0.6904	NPC470018
Remote Similarity	0.6889	NPC476582
Remote Similarity	0.6889	NPC4071
Remote Similarity	0.6889	NPC476578
Remote Similarity	0.688	NPC170114
Remote Similarity	0.6875	NPC74575
Remote Similarity	0.6872	NPC141053
Remote Similarity	0.687	NPC82548
Remote Similarity	0.684	NPC174758
Remote Similarity	0.6838	NPC470549
Remote Similarity	0.6833	NPC76748
Remote Similarity	0.6831	NPC49547
Remote Similarity	0.6816	NPC307963
Remote Similarity	0.6816	NPC198673
Remote Similarity	0.6814	NPC287437
Remote Similarity	0.6812	NPC476581
Remote Similarity	0.6812	NPC36229
Remote Similarity	0.6812	NPC16452
Remote Similarity	0.681	NPC290689
Remote Similarity	0.6809	NPC8022
Remote Similarity	0.6809	NPC470799
Remote Similarity	0.6807	NPC310118
Remote Similarity	0.6802	NPC477861
Remote Similarity	0.6802	NPC92111
Remote Similarity	0.6787	NPC296527
Remote Similarity	0.6786	NPC26543
Remote Similarity	0.6784	NPC53534
Remote Similarity	0.6783	NPC477113
Remote Similarity	0.6778	NPC216612
Remote Similarity	0.6771	NPC324149
Remote Similarity	0.6771	NPC133140
Remote Similarity	0.6771	NPC195268
Remote Similarity	0.677	NPC168911
Remote Similarity	0.6769	NPC223427
Remote Similarity	0.6767	NPC174672
Remote Similarity	0.6765	NPC132642
Remote Similarity	0.6761	NPC476518
Remote Similarity	0.676	NPC208522
Remote Similarity	0.6743	NPC161887
Remote Similarity	0.6742	NPC206251
Remote Similarity	0.6742	NPC74382
Remote Similarity	0.6739	NPC475070
Remote Similarity	0.6739	NPC470500
Remote Similarity	0.6738	NPC199667
Remote Similarity	0.6738	NPC5145
Remote Similarity	0.6729	NPC14651
Remote Similarity	0.6729	NPC121658
Remote Similarity	0.6724	NPC476465
Remote Similarity	0.6723	NPC292958
Remote Similarity	0.6712	NPC242928
Remote Similarity	0.6711	NPC121772
Remote Similarity	0.6711	NPC329793
Remote Similarity	0.671	NPC470164
Remote Similarity	0.671	NPC323345
Remote Similarity	0.6699	NPC26850
Remote Similarity	0.6696	NPC239954
Remote Similarity	0.6695	NPC473181
Remote Similarity	0.6694	NPC101350
Remote Similarity	0.6693	NPC470504
Remote Similarity	0.6681	NPC313189
Remote Similarity	0.6681	NPC31930
Remote Similarity	0.6681	NPC473180
Remote Similarity	0.6667	NPC110151
Remote Similarity	0.6667	NPC470020
Remote Similarity	0.6667	NPC274982
Remote Similarity	0.6667	NPC60621
Remote Similarity	0.6667	NPC477110
Remote Similarity	0.6653	NPC235685
Remote Similarity	0.6653	NPC17565
Remote Similarity	0.6652	NPC20249
Remote Similarity	0.6639	NPC280272
Remote Similarity	0.6638	NPC234197
Remote Similarity	0.6638	NPC472111
Remote Similarity	0.6638	NPC329747
Remote Similarity	0.6637	NPC224327
Remote Similarity	0.6636	NPC203754
Remote Similarity	0.6636	NPC150048
Remote Similarity	0.6628	NPC152620
Remote Similarity	0.6621	NPC222592
Remote Similarity	0.6621	NPC168486
Remote Similarity	0.662	NPC111624
Remote Similarity	0.6612	NPC122436
Remote Similarity	0.6612	NPC322482
Remote Similarity	0.661	NPC53069
Remote Similarity	0.661	NPC202605
Remote Similarity	0.661	NPC112206
Remote Similarity	0.661	NPC251160
Remote Similarity	0.661	NPC296482
Remote Similarity	0.661	NPC202768
Remote Similarity	0.6608	NPC194967
Remote Similarity	0.6608	NPC251090
Remote Similarity	0.6604	NPC177404
Remote Similarity	0.6598	NPC473185
Remote Similarity	0.6596	NPC188420
Remote Similarity	0.6594	NPC476167
Remote Similarity	0.6591	NPC266551
Remote Similarity	0.6591	NPC219963
Remote Similarity	0.659	NPC471579
Remote Similarity	0.659	NPC312872
Remote Similarity	0.6587	NPC142385
Remote Similarity	0.6585	NPC260434
Remote Similarity	0.6585	NPC475253
Remote Similarity	0.6582	NPC149471
Remote Similarity	0.6582	NPC266931
Remote Similarity	0.6582	NPC271215
Remote Similarity	0.6581	NPC475910
Remote Similarity	0.6561	NPC48938
Remote Similarity	0.656	NPC280852
Remote Similarity	0.6555	NPC237740
Remote Similarity	0.6555	NPC26872
Remote Similarity	0.655	NPC72211
Remote Similarity	0.655	NPC192315
Remote Similarity	0.6546	NPC470017
Remote Similarity	0.6543	NPC65277
Remote Similarity	0.6538	NPC135549
Remote Similarity	0.6535	NPC13880
Remote Similarity	0.6532	NPC284559
Remote Similarity	0.6531	NPC6215
Remote Similarity	0.6525	NPC11464
Remote Similarity	0.6522	NPC128823
Remote Similarity	0.652	NPC473178
Remote Similarity	0.652	NPC470022
Remote Similarity	0.6515	NPC473179
Remote Similarity	0.6513	NPC471080
Remote Similarity	0.6513	NPC469592
Remote Similarity	0.6513	NPC162530
Remote Similarity	0.651	NPC471891
Remote Similarity	0.6507	NPC243834
Remote Similarity	0.6507	NPC70956
Remote Similarity	0.6502	NPC473189
Remote Similarity	0.6495	NPC118511
Remote Similarity	0.6494	NPC477019
Remote Similarity	0.6494	NPC11017
Remote Similarity	0.6492	NPC473186
Remote Similarity	0.6491	NPC205934
Remote Similarity	0.6491	NPC43787
Remote Similarity	0.649	NPC132631
Remote Similarity	0.649	NPC103687
Remote Similarity	0.6488	NPC477533
Remote Similarity	0.6488	NPC472099
Remote Similarity	0.6485	NPC235076
Remote Similarity	0.6484	NPC473432
Remote Similarity	0.6484	NPC56618
Remote Similarity	0.6484	NPC270515
Remote Similarity	0.6483	NPC469589
Remote Similarity	0.6482	NPC72905
Remote Similarity	0.6478	NPC212213
Remote Similarity	0.6473	NPC23614
Remote Similarity	0.6473	NPC100079
Remote Similarity	0.6471	NPC96405
Remote Similarity	0.6471	NPC475666
Remote Similarity	0.6471	NPC171409
Remote Similarity	0.6466	NPC267423
Remote Similarity	0.6463	NPC70259
Remote Similarity	0.6456	NPC471304
Remote Similarity	0.6453	NPC327592
Remote Similarity	0.6452	NPC476451
Remote Similarity	0.645	NPC187558
Remote Similarity	0.6447	NPC84853
Remote Similarity	0.6447	NPC226202
Remote Similarity	0.6444	NPC473757
Remote Similarity	0.6441	NPC474798
Remote Similarity	0.6441	NPC266249
Remote Similarity	0.644	NPC39370

Drug Structure

NPD6131 OpenBabel08211709092D 37 41 0 0 0 0 0 0 0 0999 V2000 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 5.5000 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 -3.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 6.0000 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 -1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0000 0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -1.7321 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 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 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 4 2 0 0 0 0 2 15 1 0 0 0 0 3 5 2 0 0 0 0 3 18 1 0 0 0 0 4 22 1 0 0 0 0 5 24 1 0 0 0 0 6 9 2 0 0 0 0 6 16 1 0 0 0 0 7 8 2 0 0 0 0 7 19 1 0 0 0 0 8 28 1 0 0 0 0 9 30 1 0 0 0 0 10 15 2 0 0 0 0 10 20 1 0 0 0 0 11 17 2 0 0 0 0 11 23 1 0 0 0 0 12 18 2 0 0 0 0 12 21 1 0 0 0 0 13 17 1 0 0 0 0 13 29 2 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 16 19 1 0 0 0 0 18 26 1 0 0 0 0 19 20 2 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 27 1 0 0 0 0 22 28 2 0 0 0 0 23 25 2 0 0 0 0 23 32 1 0 0 0 0 24 36 1 0 0 0 0 25 29 1 0 0 0 0 25 35 1 0 0 0 0 30 31 2 0 0 0 0 32 36 1 0 0 0 0 32 37 1 0 0 0 0 33 36 2 0 0 0 0 34 36 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002429
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25167777
ChEBI
CAS Number

Drug Properties

Molecular Weight	505.10
ALogP	-0.0289
MLogP	3
XLogP	4.267
HDA	7
HBD	1
Rotatable Bonds	9
TPSA	115.34
RO5 Violation	0