NPASS drugs

Drug Information

Drug ID:	NPD2783
Drug Name:	Uprosertib
Molecular Formula:	C18H16Cl2F2N4O2
Canonical SMILES:	NC[C@@H](NC(=O)c1oc(c(c1)c1c(Cl)cnn1C)Cl)Cc1ccc(c(c1)F)F
Standard InCHI:	InChI=1S/C18H16Cl2F2N4O2/c1-26-16(12(19)8-24-26)11-6-15(28-17(11)20)18(27)25-10(7-23)4-9-2-3-13(21)14(22)5-9/h2-3,5-6,8,10H,4,7,23H2,1H3,(H,25,27)/t10-/m0/s1
Standard InCHIKey:	AXTAPYRUEKNRBA-JTQLQIEISA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2783

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	554
0.1-0.2	5999
0.2-0.3	7142
0.3-0.4	11621
0.4-0.5	3718
0.5-0.6	1717
0.6-0.7	136
0.7-0.8	3
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	0.7287	NPC196718
Intermediate Similarity	0.7218	NPC102593
Intermediate Similarity	0.7036	NPC240384
Remote Similarity	0.6805	NPC258048
Remote Similarity	0.668	NPC101350
Remote Similarity	0.6641	NPC235685
Remote Similarity	0.6618	NPC152620
Remote Similarity	0.6614	NPC323969
Remote Similarity	0.658	NPC53534
Remote Similarity	0.6565	NPC148889
Remote Similarity	0.6562	NPC194740
Remote Similarity	0.6535	NPC122436
Remote Similarity	0.6512	NPC260434
Remote Similarity	0.6508	NPC168209
Remote Similarity	0.6442	NPC161801
Remote Similarity	0.6431	NPC175150
Remote Similarity	0.6431	NPC243633
Remote Similarity	0.6426	NPC116701
Remote Similarity	0.6423	NPC244897
Remote Similarity	0.6408	NPC196449
Remote Similarity	0.6408	NPC314222
Remote Similarity	0.6398	NPC180504
Remote Similarity	0.6395	NPC192712
Remote Similarity	0.6394	NPC165964
Remote Similarity	0.6385	NPC267853
Remote Similarity	0.6385	NPC315062
Remote Similarity	0.6378	NPC288987
Remote Similarity	0.6374	NPC316411
Remote Similarity	0.6357	NPC91868
Remote Similarity	0.6357	NPC63971
Remote Similarity	0.6339	NPC303658
Remote Similarity	0.6318	NPC471593
Remote Similarity	0.6308	NPC66777
Remote Similarity	0.6299	NPC305984
Remote Similarity	0.6296	NPC9482
Remote Similarity	0.629	NPC472064
Remote Similarity	0.6289	NPC276657
Remote Similarity	0.6274	NPC323198
Remote Similarity	0.6274	NPC329631
Remote Similarity	0.627	NPC110182
Remote Similarity	0.6269	NPC75179
Remote Similarity	0.6269	NPC478078
Remote Similarity	0.6264	NPC184680
Remote Similarity	0.6264	NPC472061
Remote Similarity	0.6264	NPC244543
Remote Similarity	0.626	NPC119006
Remote Similarity	0.6255	NPC122886
Remote Similarity	0.625	NPC269270
Remote Similarity	0.6245	NPC78609
Remote Similarity	0.6245	NPC471762
Remote Similarity	0.6241	NPC470785
Remote Similarity	0.624	NPC216612
Remote Similarity	0.6226	NPC14686
Remote Similarity	0.6222	NPC178858
Remote Similarity	0.622	NPC50562
Remote Similarity	0.622	NPC477979
Remote Similarity	0.6212	NPC141053
Remote Similarity	0.6212	NPC323752
Remote Similarity	0.6208	NPC142385
Remote Similarity	0.6207	NPC157931
Remote Similarity	0.6207	NPC257851
Remote Similarity	0.6203	NPC15801
Remote Similarity	0.6203	NPC314659
Remote Similarity	0.6203	NPC104712
Remote Similarity	0.6196	NPC322064
Remote Similarity	0.6196	NPC67658
Remote Similarity	0.6192	NPC87391
Remote Similarity	0.6189	NPC182222
Remote Similarity	0.618	NPC470784
Remote Similarity	0.6176	NPC477003
Remote Similarity	0.6174	NPC207686
Remote Similarity	0.6174	NPC49547
Remote Similarity	0.6169	NPC472062
Remote Similarity	0.6169	NPC472063
Remote Similarity	0.6169	NPC472069
Remote Similarity	0.6165	NPC477549
Remote Similarity	0.6165	NPC35042
Remote Similarity	0.6163	NPC472099
Remote Similarity	0.616	NPC197335
Remote Similarity	0.6157	NPC476460
Remote Similarity	0.6154	NPC322482
Remote Similarity	0.6154	NPC26543
Remote Similarity	0.6151	NPC472070
Remote Similarity	0.6142	NPC118940
Remote Similarity	0.6139	NPC60621
Remote Similarity	0.6133	NPC36405
Remote Similarity	0.6126	NPC123839
Remote Similarity	0.6124	NPC74360
Remote Similarity	0.6115	NPC216369
Remote Similarity	0.6113	NPC284338
Remote Similarity	0.6111	NPC287208
Remote Similarity	0.6111	NPC266249
Remote Similarity	0.6111	NPC72905
Remote Similarity	0.6107	NPC319232
Remote Similarity	0.6107	NPC24370
Remote Similarity	0.6096	NPC472065
Remote Similarity	0.6092	NPC229893
Remote Similarity	0.6091	NPC138370
Remote Similarity	0.6089	NPC316224
Remote Similarity	0.6085	NPC264285
Remote Similarity	0.6085	NPC131885
Remote Similarity	0.6082	NPC184225
Remote Similarity	0.608	NPC317701
Remote Similarity	0.6078	NPC219087
Remote Similarity	0.6078	NPC473493
Remote Similarity	0.6067	NPC39370
Remote Similarity	0.6065	NPC326930
Remote Similarity	0.6065	NPC475301
Remote Similarity	0.6063	NPC269367
Remote Similarity	0.6057	NPC194967
Remote Similarity	0.6053	NPC473186
Remote Similarity	0.605	NPC328928
Remote Similarity	0.6048	NPC74413
Remote Similarity	0.6048	NPC103361
Remote Similarity	0.6047	NPC27041
Remote Similarity	0.6043	NPC13603
Remote Similarity	0.6039	NPC146418
Remote Similarity	0.6038	NPC326363
Remote Similarity	0.6036	NPC185197
Remote Similarity	0.6035	NPC473639
Remote Similarity	0.6032	NPC106824
Remote Similarity	0.603	NPC172222
Remote Similarity	0.6024	NPC174672
Remote Similarity	0.6024	NPC121772
Remote Similarity	0.6023	NPC74575
Remote Similarity	0.6014	NPC137353
Remote Similarity	0.6008	NPC321428
Remote Similarity	0.6008	NPC85702
Remote Similarity	0.6008	NPC152768
Remote Similarity	0.6008	NPC148183
Remote Similarity	0.6007	NPC53255
Remote Similarity	0.6007	NPC303374
Remote Similarity	0.6007	NPC253675
Remote Similarity	0.6007	NPC85879
Remote Similarity	0.6007	NPC208522
Remote Similarity	0.6007	NPC325976
Remote Similarity	0.6	NPC474183
Remote Similarity	0.6	NPC314954
Remote Similarity	0.6	NPC311906
Remote Similarity	0.5992	NPC132539
Remote Similarity	0.5992	NPC16352
Remote Similarity	0.5992	NPC472259
Remote Similarity	0.5986	NPC478083
Remote Similarity	0.5986	NPC315411
Remote Similarity	0.5985	NPC223189
Remote Similarity	0.5985	NPC470018
Remote Similarity	0.5985	NPC472285
Remote Similarity	0.5979	NPC473833
Remote Similarity	0.5978	NPC477588
Remote Similarity	0.5978	NPC477590
Remote Similarity	0.5978	NPC477585
Remote Similarity	0.5978	NPC477586
Remote Similarity	0.5976	NPC260900
Remote Similarity	0.5976	NPC295898
Remote Similarity	0.5969	NPC16066
Remote Similarity	0.5968	NPC78767
Remote Similarity	0.5968	NPC473814
Remote Similarity	0.5964	NPC63109
Remote Similarity	0.5961	NPC174758
Remote Similarity	0.596	NPC19872
Remote Similarity	0.5953	NPC264176
Remote Similarity	0.5953	NPC472098
Remote Similarity	0.5946	NPC315061
Remote Similarity	0.5945	NPC270918
Remote Similarity	0.5945	NPC183777
Remote Similarity	0.5944	NPC67288
Remote Similarity	0.5944	NPC100863
Remote Similarity	0.5943	NPC74619
Remote Similarity	0.5942	NPC270515
Remote Similarity	0.5941	NPC131486
Remote Similarity	0.5939	NPC298436
Remote Similarity	0.593	NPC236668
Remote Similarity	0.5927	NPC169716
Remote Similarity	0.5922	NPC82548
Remote Similarity	0.5922	NPC41382
Remote Similarity	0.5922	NPC171787
Remote Similarity	0.5922	NPC285192
Remote Similarity	0.592	NPC81535
Remote Similarity	0.5915	NPC132385
Remote Similarity	0.5914	NPC314882
Remote Similarity	0.5911	NPC84853
Remote Similarity	0.5909	NPC314633
Remote Similarity	0.5909	NPC205372
Remote Similarity	0.5907	NPC146976
Remote Similarity	0.5907	NPC50511
Remote Similarity	0.5906	NPC175602
Remote Similarity	0.5904	NPC477589
Remote Similarity	0.5904	NPC74153
Remote Similarity	0.5904	NPC477587
Remote Similarity	0.5904	NPC227582
Remote Similarity	0.5902	NPC140296
Remote Similarity	0.5899	NPC67401
Remote Similarity	0.5898	NPC61038
Remote Similarity	0.5894	NPC198503
Remote Similarity	0.5892	NPC270301
Remote Similarity	0.5892	NPC28368
Remote Similarity	0.5891	NPC26679
Remote Similarity	0.5891	NPC471194
Remote Similarity	0.5891	NPC471193
Remote Similarity	0.5891	NPC153980

Drug Structure

NPD2783 OpenBabel08211702552D 31 33 0 0 1 0 0 0 0 0999 V2000 0.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -2.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2788 -1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -3.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 1.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -1.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -3.3479 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4179 -0.8479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -0.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -2.3479 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 -2.5878 -0.8090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0878 -3.3479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2601 1.2601 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.1756 0.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2839 -0.3479 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 0.6521 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6859 -4.8479 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -3.8479 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 -1.2218 -3.8479 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8968 -1.7601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5519 -5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8198 -5.3479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9538 -4.8479 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 11 1 0 0 0 0 6 15 2 0 0 0 0 7 10 1 0 0 0 0 7 23 1 0 0 0 0 8 12 1 0 0 0 0 8 24 2 0 0 0 0 10 4 1 6 0 0 0 10 25 1 0 0 0 0 11 16 1 0 0 0 0 11 17 2 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 22 1 0 0 0 0 15 18 1 0 0 0 0 15 28 1 0 0 0 0 16 26 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 25 1 0 0 0 0 18 27 2 0 0 0 0 23 29 1 0 0 0 0 23 30 1 0 0 0 0 24 26 1 0 0 0 0 25 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002430
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	51042438
ChEBI
CAS Number

Drug Properties

Molecular Weight	428.06
ALogP	0.8377
MLogP	2.34
XLogP	2.572
HDA	5
HBD	2
Rotatable Bonds	13
TPSA	86.08
RO5 Violation	0