NPASS drugs

Drug Information

Drug ID:	NPD3233
Drug Name:	Talazoparib Tosylate
Molecular Formula:	C19H14F2N6O.C7H8O3S
Canonical SMILES:	Cc1ccc(cc1)S(=O)(=O)O.Fc1ccc(cc1)[C@H]1Nc2cc(F)cc3c2c([C@@H]1c1ncnn1C)nnc3O
Standard InCHI:	InChI=1S/C19H14F2N6O.C7H8O3S/c1-27-18(22-8-23-27)15-16(9-2-4-10(20)5-3-9)24-13-7-11(21)6-12-14(13)17(15)25-26-19(12)28;1-6-2-4-7(5-3-6)11(8,9)10/h2-8,15-16,24H,1H3,(H,26,28);2-5H,1H3,(H,8,9,10)/t15-,16-;/m1./s1
Standard InCHIKey:	QUQKKHBYEFLEHK-QNBGGDODSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3233

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	596
0.1-0.2	4481
0.2-0.3	8870
0.3-0.4	12297
0.4-0.5	2524
0.5-0.6	1684
0.6-0.7	425
0.7-0.8	13
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	0.7713	NPC130570
Intermediate Similarity	0.7621	NPC254762
Intermediate Similarity	0.7463	NPC477891
Intermediate Similarity	0.7426	NPC208060
Intermediate Similarity	0.7342	NPC471603
Intermediate Similarity	0.7333	NPC472289
Intermediate Similarity	0.7327	NPC164664
Intermediate Similarity	0.7291	NPC476688
Intermediate Similarity	0.7291	NPC105758
Intermediate Similarity	0.7291	NPC476686
Intermediate Similarity	0.7277	NPC278874
Intermediate Similarity	0.7212	NPC144114
Intermediate Similarity	0.7168	NPC62995
Remote Similarity	0.6995	NPC224632
Remote Similarity	0.6991	NPC324149
Remote Similarity	0.6972	NPC472193
Remote Similarity	0.6966	NPC103687
Remote Similarity	0.6966	NPC132631
Remote Similarity	0.6952	NPC232340
Remote Similarity	0.6951	NPC475070
Remote Similarity	0.6913	NPC476041
Remote Similarity	0.6913	NPC304926
Remote Similarity	0.6872	NPC39092
Remote Similarity	0.6844	NPC477113
Remote Similarity	0.6822	NPC2497
Remote Similarity	0.6804	NPC329541
Remote Similarity	0.6803	NPC295452
Remote Similarity	0.6803	NPC171393
Remote Similarity	0.6796	NPC97367
Remote Similarity	0.6784	NPC477111
Remote Similarity	0.6774	NPC230805
Remote Similarity	0.6762	NPC259545
Remote Similarity	0.6758	NPC99666
Remote Similarity	0.6754	NPC476116
Remote Similarity	0.6744	NPC204717
Remote Similarity	0.6742	NPC242209
Remote Similarity	0.6713	NPC314002
Remote Similarity	0.6712	NPC77555
Remote Similarity	0.6709	NPC213530
Remote Similarity	0.6709	NPC193267
Remote Similarity	0.6698	NPC220765
Remote Similarity	0.6696	NPC249040
Remote Similarity	0.6695	NPC253580
Remote Similarity	0.6695	NPC469727
Remote Similarity	0.6682	NPC171171
Remote Similarity	0.6682	NPC471294
Remote Similarity	0.6681	NPC214980
Remote Similarity	0.6667	NPC477609
Remote Similarity	0.6653	NPC473317
Remote Similarity	0.6653	NPC470126
Remote Similarity	0.6653	NPC180504
Remote Similarity	0.6652	NPC470500
Remote Similarity	0.6638	NPC48317
Remote Similarity	0.6638	NPC476465
Remote Similarity	0.6635	NPC159319
Remote Similarity	0.6618	NPC131718
Remote Similarity	0.6614	NPC63109
Remote Similarity	0.6607	NPC265576
Remote Similarity	0.6591	NPC95783
Remote Similarity	0.659	NPC472294
Remote Similarity	0.6587	NPC315214
Remote Similarity	0.6587	NPC47298
Remote Similarity	0.6583	NPC6215
Remote Similarity	0.6581	NPC183407
Remote Similarity	0.6581	NPC477110
Remote Similarity	0.658	NPC5145
Remote Similarity	0.6575	NPC46580
Remote Similarity	0.6574	NPC472066
Remote Similarity	0.6574	NPC472067
Remote Similarity	0.6574	NPC472031
Remote Similarity	0.6569	NPC125597
Remote Similarity	0.6567	NPC477610
Remote Similarity	0.6556	NPC477608
Remote Similarity	0.6555	NPC32028
Remote Similarity	0.6552	NPC208284
Remote Similarity	0.6545	NPC246700
Remote Similarity	0.6545	NPC128751
Remote Similarity	0.6542	NPC150048
Remote Similarity	0.6542	NPC203754
Remote Similarity	0.6531	NPC295228
Remote Similarity	0.6529	NPC116622
Remote Similarity	0.6526	NPC313791
Remote Similarity	0.6516	NPC106833
Remote Similarity	0.6516	NPC469497
Remote Similarity	0.6512	NPC184964
Remote Similarity	0.6504	NPC476167
Remote Similarity	0.6498	NPC250178
Remote Similarity	0.6496	NPC282247
Remote Similarity	0.6495	NPC471579
Remote Similarity	0.6494	NPC18348
Remote Similarity	0.6485	NPC162748
Remote Similarity	0.6485	NPC280272
Remote Similarity	0.6484	NPC15102
Remote Similarity	0.6476	NPC102423
Remote Similarity	0.6468	NPC133306
Remote Similarity	0.6468	NPC48938
Remote Similarity	0.646	NPC192315
Remote Similarity	0.6459	NPC74619
Remote Similarity	0.6438	NPC167860
Remote Similarity	0.6438	NPC123976
Remote Similarity	0.6435	NPC285558
Remote Similarity	0.6435	NPC59269
Remote Similarity	0.6434	NPC476451
Remote Similarity	0.6432	NPC126481
Remote Similarity	0.6432	NPC194411
Remote Similarity	0.6429	NPC124542
Remote Similarity	0.6429	NPC59779
Remote Similarity	0.6429	NPC471177
Remote Similarity	0.642	NPC477607
Remote Similarity	0.6419	NPC317054
Remote Similarity	0.6417	NPC56271
Remote Similarity	0.6415	NPC49217
Remote Similarity	0.6411	NPC30540
Remote Similarity	0.6407	NPC475288
Remote Similarity	0.6406	NPC88363
Remote Similarity	0.6406	NPC215795
Remote Similarity	0.6406	NPC72980
Remote Similarity	0.6406	NPC176199
Remote Similarity	0.6398	NPC476118
Remote Similarity	0.6393	NPC19679
Remote Similarity	0.6386	NPC477861
Remote Similarity	0.6385	NPC63751
Remote Similarity	0.6385	NPC317430
Remote Similarity	0.6372	NPC474409
Remote Similarity	0.6367	NPC160666
Remote Similarity	0.6364	NPC472068
Remote Similarity	0.636	NPC287437
Remote Similarity	0.6356	NPC45850
Remote Similarity	0.6346	NPC120070
Remote Similarity	0.6345	NPC41679
Remote Similarity	0.6344	NPC153042
Remote Similarity	0.6344	NPC156704
Remote Similarity	0.6343	NPC275305
Remote Similarity	0.6343	NPC37423
Remote Similarity	0.6338	NPC49954
Remote Similarity	0.6338	NPC160105
Remote Similarity	0.6338	NPC474561
Remote Similarity	0.6335	NPC476319
Remote Similarity	0.6333	NPC92796
Remote Similarity	0.6333	NPC135141
Remote Similarity	0.6332	NPC329793
Remote Similarity	0.6332	NPC315491
Remote Similarity	0.6332	NPC45459
Remote Similarity	0.6329	NPC237740
Remote Similarity	0.6327	NPC326363
Remote Similarity	0.6327	NPC195314
Remote Similarity	0.632	NPC223427
Remote Similarity	0.6314	NPC294620
Remote Similarity	0.6314	NPC128084
Remote Similarity	0.6309	NPC473362
Remote Similarity	0.6309	NPC166492
Remote Similarity	0.6308	NPC201700
Remote Similarity	0.63	NPC194967
Remote Similarity	0.6298	NPC469765
Remote Similarity	0.6298	NPC469760
Remote Similarity	0.6298	NPC469763
Remote Similarity	0.6298	NPC469786
Remote Similarity	0.6298	NPC259644
Remote Similarity	0.6298	NPC73952
Remote Similarity	0.6298	NPC25008
Remote Similarity	0.6296	NPC472123
Remote Similarity	0.6295	NPC81175
Remote Similarity	0.6293	NPC274291
Remote Similarity	0.6293	NPC165349
Remote Similarity	0.6293	NPC118832
Remote Similarity	0.6293	NPC329708
Remote Similarity	0.6293	NPC47059
Remote Similarity	0.6293	NPC264166
Remote Similarity	0.6292	NPC77101
Remote Similarity	0.6291	NPC471178
Remote Similarity	0.629	NPC325976
Remote Similarity	0.629	NPC190007
Remote Similarity	0.6287	NPC266931
Remote Similarity	0.6284	NPC151939
Remote Similarity	0.6284	NPC68354
Remote Similarity	0.6284	NPC96890
Remote Similarity	0.6283	NPC307963
Remote Similarity	0.6282	NPC475910
Remote Similarity	0.6277	NPC211813
Remote Similarity	0.6276	NPC27041
Remote Similarity	0.6274	NPC282231
Remote Similarity	0.6272	NPC208751
Remote Similarity	0.6268	NPC211572
Remote Similarity	0.6268	NPC212376
Remote Similarity	0.6268	NPC476219
Remote Similarity	0.6268	NPC75540
Remote Similarity	0.6268	NPC80597
Remote Similarity	0.6268	NPC70922
Remote Similarity	0.6261	NPC176538
Remote Similarity	0.6261	NPC94943
Remote Similarity	0.6256	NPC60553
Remote Similarity	0.6256	NPC56765
Remote Similarity	0.625	NPC470233
Remote Similarity	0.625	NPC296527
Remote Similarity	0.625	NPC264285
Remote Similarity	0.625	NPC476098
Remote Similarity	0.625	NPC315467
Remote Similarity	0.6244	NPC472110
Remote Similarity	0.6244	NPC472109
Remote Similarity	0.6244	NPC212535

Drug Structure

NPD3233 OpenBabel08211703112D 42 46 0 0 1 0 0 0 0 0999 V2000 3.1238 -5.6214 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2008 -4.1699 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8501 -5.8200 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1535 -4.3724 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8028 -6.0225 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 -1.9571 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8474 -1.9583 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8545 -7.4879 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5491 -4.8937 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4545 -5.2987 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0005 -1.4693 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1490 -2.9441 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8580 -2.9408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9959 -3.4331 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8555 -4.9125 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7056 -4.4067 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0036 -4.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8551 -5.8963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2997 -3.4370 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4072 -5.5012 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0009 -0.4900 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.4330 -6.6923 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9190 -7.1836 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7099 -3.4327 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1475 -4.9025 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -4.4136 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9194 -6.1999 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -2.9500 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 15.2876 -1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8175 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8175 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8374 -2.8089 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8374 -1.1114 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3075 -1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.3474 -1.9601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3673 -0.9801 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 10.3873 -1.9601 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3673 -2.9402 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3673 -1.9601 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 -2.9445 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4900 -3.1115 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2161 -0.4900 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 4 1 0 0 0 0 2 9 2 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 10 2 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 6 12 1 0 0 0 0 7 11 1 0 0 0 0 7 13 2 0 0 0 0 8 22 1 0 0 0 0 8 23 2 0 0 0 0 10 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 1 0 0 0 16 9 1 6 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 26 2 0 0 0 0 19 28 1 0 0 0 0 23 27 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 28 41 1 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 34 2 0 0 0 0 31 33 2 0 0 0 0 31 34 1 0 0 0 0 32 35 2 0 0 0 0 33 35 1 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 39 2 0 0 0 0 38 39 2 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	380.12
ALogP	-0.1623
MLogP	2.56
XLogP	2.819
HDA	6
HBD	2
Rotatable Bonds	6
TPSA	88.75
RO5 Violation	0