NPASS drugs

Drug Information

Drug ID:	NPD1043
Drug Name:	Veliparib
Molecular Formula:	C13H16N4O
Canonical SMILES:	OC(=N)c1cccc2c1[nH]c(n2)[C@@]1(C)CCCN1
Standard InCHI:	InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1
Standard InCHIKey:	JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD1043

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	424
0.1-0.2	6072
0.2-0.3	11733
0.3-0.4	8229
0.4-0.5	2212
0.5-0.6	1466
0.6-0.7	706
0.7-0.8	48
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	0.7791	NPC114209
Intermediate Similarity	0.7761	NPC282247
Intermediate Similarity	0.7709	NPC476118
Intermediate Similarity	0.764	NPC300238
Intermediate Similarity	0.7619	NPC216159
Intermediate Similarity	0.7543	NPC288445
Intermediate Similarity	0.75	NPC131718
Intermediate Similarity	0.75	NPC476686
Intermediate Similarity	0.75	NPC105758
Intermediate Similarity	0.75	NPC476688
Intermediate Similarity	0.7486	NPC278874
Intermediate Similarity	0.7459	NPC313791
Intermediate Similarity	0.7457	NPC42483
Intermediate Similarity	0.7443	NPC282531
Intermediate Similarity	0.7347	NPC195314
Intermediate Similarity	0.734	NPC71238
Intermediate Similarity	0.7322	NPC102423
Intermediate Similarity	0.729	NPC156003
Intermediate Similarity	0.7282	NPC471603
Intermediate Similarity	0.7273	NPC208060
Intermediate Similarity	0.7264	NPC130570
Intermediate Similarity	0.7243	NPC49217
Intermediate Similarity	0.7238	NPC141353
Intermediate Similarity	0.7233	NPC54981
Intermediate Similarity	0.7225	NPC477891
Intermediate Similarity	0.7188	NPC48938
Intermediate Similarity	0.7175	NPC204141
Intermediate Similarity	0.7174	NPC224632
Intermediate Similarity	0.7166	NPC164664
Intermediate Similarity	0.7162	NPC171393
Intermediate Similarity	0.7162	NPC295452
Intermediate Similarity	0.7162	NPC39092
Intermediate Similarity	0.715	NPC472294
Intermediate Similarity	0.7097	NPC69843
Intermediate Similarity	0.7083	NPC187145
Intermediate Similarity	0.705	NPC242209
Intermediate Similarity	0.7047	NPC144114
Intermediate Similarity	0.7047	NPC314394
Intermediate Similarity	0.7043	NPC162268
Intermediate Similarity	0.7033	NPC469763
Intermediate Similarity	0.7033	NPC73952
Intermediate Similarity	0.7033	NPC469760
Intermediate Similarity	0.7033	NPC469765
Intermediate Similarity	0.7033	NPC469786
Intermediate Similarity	0.7033	NPC25008
Intermediate Similarity	0.7033	NPC259644
Intermediate Similarity	0.7031	NPC265710
Intermediate Similarity	0.7027	NPC470204
Remote Similarity	0.6995	NPC75540
Remote Similarity	0.6995	NPC212376
Remote Similarity	0.6995	NPC16659
Remote Similarity	0.6995	NPC211572
Remote Similarity	0.6995	NPC70922
Remote Similarity	0.6995	NPC80597
Remote Similarity	0.6989	NPC470203
Remote Similarity	0.6979	NPC240088
Remote Similarity	0.6979	NPC473380
Remote Similarity	0.6971	NPC125746
Remote Similarity	0.6963	NPC317054
Remote Similarity	0.6939	NPC15102
Remote Similarity	0.6939	NPC476319
Remote Similarity	0.6931	NPC317430
Remote Similarity	0.6923	NPC24678
Remote Similarity	0.6923	NPC105818
Remote Similarity	0.6919	NPC476687
Remote Similarity	0.6919	NPC476685
Remote Similarity	0.6919	NPC476689
Remote Similarity	0.6904	NPC171171
Remote Similarity	0.69	NPC324149
Remote Similarity	0.6889	NPC314372
Remote Similarity	0.6889	NPC159856
Remote Similarity	0.6888	NPC204717
Remote Similarity	0.6888	NPC284678
Remote Similarity	0.6884	NPC272174
Remote Similarity	0.6882	NPC92796
Remote Similarity	0.6882	NPC135141
Remote Similarity	0.6882	NPC230869
Remote Similarity	0.6872	NPC294620
Remote Similarity	0.6868	NPC37548
Remote Similarity	0.6867	NPC63109
Remote Similarity	0.6865	NPC469785
Remote Similarity	0.6862	NPC311276
Remote Similarity	0.6856	NPC72980
Remote Similarity	0.6853	NPC314002
Remote Similarity	0.6853	NPC476341
Remote Similarity	0.6842	NPC116555
Remote Similarity	0.6837	NPC220765
Remote Similarity	0.6837	NPC250178
Remote Similarity	0.6834	NPC472289
Remote Similarity	0.6834	NPC230805
Remote Similarity	0.6828	NPC469762
Remote Similarity	0.6828	NPC212742
Remote Similarity	0.6823	NPC34508
Remote Similarity	0.682	NPC31097
Remote Similarity	0.6804	NPC184964
Remote Similarity	0.6793	NPC469975
Remote Similarity	0.6789	NPC160105
Remote Similarity	0.6784	NPC46580
Remote Similarity	0.678	NPC18487
Remote Similarity	0.6779	NPC473376
Remote Similarity	0.6778	NPC190296
Remote Similarity	0.6774	NPC285469
Remote Similarity	0.6774	NPC474896
Remote Similarity	0.6768	NPC163421
Remote Similarity	0.6768	NPC188387
Remote Similarity	0.676	NPC115611
Remote Similarity	0.6755	NPC122141
Remote Similarity	0.6744	NPC267811
Remote Similarity	0.674	NPC242556
Remote Similarity	0.6736	NPC472123
Remote Similarity	0.6736	NPC474409
Remote Similarity	0.6736	NPC314603
Remote Similarity	0.6733	NPC477166
Remote Similarity	0.6733	NPC304187
Remote Similarity	0.673	NPC476116
Remote Similarity	0.6723	NPC325252
Remote Similarity	0.6723	NPC218268
Remote Similarity	0.672	NPC476297
Remote Similarity	0.672	NPC282231
Remote Similarity	0.672	NPC476219
Remote Similarity	0.672	NPC38736
Remote Similarity	0.672	NPC470507
Remote Similarity	0.6718	NPC59269
Remote Similarity	0.6718	NPC96890
Remote Similarity	0.6702	NPC49954
Remote Similarity	0.6702	NPC474561
Remote Similarity	0.67	NPC254762
Remote Similarity	0.6699	NPC475070
Remote Similarity	0.6695	NPC74619
Remote Similarity	0.6685	NPC187951
Remote Similarity	0.6684	NPC247987
Remote Similarity	0.6684	NPC270009
Remote Similarity	0.6682	NPC313884
Remote Similarity	0.6682	NPC98371
Remote Similarity	0.6667	NPC476041
Remote Similarity	0.6667	NPC249040
Remote Similarity	0.6667	NPC19679
Remote Similarity	0.6667	NPC471609
Remote Similarity	0.6667	NPC213629
Remote Similarity	0.6667	NPC243058
Remote Similarity	0.6667	NPC143872
Remote Similarity	0.6667	NPC198988
Remote Similarity	0.6667	NPC304926
Remote Similarity	0.6667	NPC279918
Remote Similarity	0.6667	NPC320968
Remote Similarity	0.665	NPC473342
Remote Similarity	0.665	NPC265576
Remote Similarity	0.665	NPC99666
Remote Similarity	0.665	NPC477167
Remote Similarity	0.6649	NPC314557
Remote Similarity	0.6636	NPC475736
Remote Similarity	0.6634	NPC205403
Remote Similarity	0.6633	NPC293472
Remote Similarity	0.6633	NPC203635
Remote Similarity	0.6633	NPC219848
Remote Similarity	0.6632	NPC16667
Remote Similarity	0.6632	NPC194411
Remote Similarity	0.6632	NPC280548
Remote Similarity	0.6631	NPC120070
Remote Similarity	0.6622	NPC323244
Remote Similarity	0.662	NPC113369
Remote Similarity	0.6618	NPC476167
Remote Similarity	0.6617	NPC278434
Remote Similarity	0.6616	NPC192270
Remote Similarity	0.6612	NPC470440
Remote Similarity	0.6607	NPC160666
Remote Similarity	0.6605	NPC31700
Remote Similarity	0.6604	NPC476465
Remote Similarity	0.6603	NPC473761
Remote Similarity	0.6599	NPC88363
Remote Similarity	0.6599	NPC176199
Remote Similarity	0.6599	NPC472443
Remote Similarity	0.6599	NPC215795
Remote Similarity	0.6599	NPC256268
Remote Similarity	0.6597	NPC40779
Remote Similarity	0.6596	NPC184476
Remote Similarity	0.6595	NPC124005
Remote Similarity	0.6595	NPC321911
Remote Similarity	0.6589	NPC242923
Remote Similarity	0.6584	NPC128751
Remote Similarity	0.6584	NPC46413
Remote Similarity	0.6584	NPC246700
Remote Similarity	0.6582	NPC288785
Remote Similarity	0.6582	NPC315715
Remote Similarity	0.658	NPC63751
Remote Similarity	0.658	NPC201700
Remote Similarity	0.6578	NPC328924
Remote Similarity	0.657	NPC192315
Remote Similarity	0.6567	NPC90415
Remote Similarity	0.6566	NPC91179
Remote Similarity	0.6561	NPC299594
Remote Similarity	0.6558	NPC128084
Remote Similarity	0.6557	NPC166492
Remote Similarity	0.6557	NPC473362
Remote Similarity	0.6555	NPC469308
Remote Similarity	0.6552	NPC95783
Remote Similarity	0.6552	NPC469497
Remote Similarity	0.6552	NPC106833
Remote Similarity	0.655	NPC190007
Remote Similarity	0.655	NPC41174

Drug Structure

NPD1043 OpenBabel08201723592D 22 24 0 0 1 0 0 0 0 0999 V2000 1.4135 -0.4593 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1691 1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6691 0.7431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -0.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 0.9067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -0.0933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3184 -1.5933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9135 0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 0.4067 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4524 -2.0933 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 2.5013 1.2158 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5013 -0.4023 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -2.0933 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4524 -3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1923 -1.3533 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1844 -3.0933 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 6 13 1 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 1 1 1 0 0 0 13 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008718
DrugBank	DB07232
ChEMBL	CHEMBL506871
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11960529
ChEBI	62880
CAS Number	912444-00-9

Drug Properties

Molecular Weight	244.13
ALogP	-0.7886
MLogP	2.34
XLogP	2.448
HDA	5
HBD	4
Rotatable Bonds	4
TPSA	84.79
RO5 Violation	0