NPASS drugs

Drug Information

Drug ID:	NPD3404
Drug Name:	Niraparib
Molecular Formula:	C19H20N4O
Canonical SMILES:	OC(=N)c1cccc2c1nn(c2)c1ccc(cc1)[C@@H]1CCCNC1
Standard InCHI:	InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
Standard InCHIKey:	PCHKPVIQAHNQLW-CQSZACIVSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL; IUPHAR/BPS

Structural Similarity Between NPASS Natural Products and NPD3404

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	448
0.1-0.2	2929
0.2-0.3	10075
0.3-0.4	12339
0.4-0.5	2389
0.5-0.6	1178
0.6-0.7	1208
0.7-0.8	322
0.8-0.85	2
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	0.8218	NPC131718
Intermediate Similarity	0.8023	NPC102423
Intermediate Similarity	0.7989	NPC63751
Intermediate Similarity	0.7979	NPC95783
Intermediate Similarity	0.7861	NPC15102
Intermediate Similarity	0.7857	NPC313791
Intermediate Similarity	0.7849	NPC48938
Intermediate Similarity	0.7833	NPC160105
Intermediate Similarity	0.7833	NPC474561
Intermediate Similarity	0.7833	NPC49954
Intermediate Similarity	0.7829	NPC73952
Intermediate Similarity	0.7829	NPC469763
Intermediate Similarity	0.7829	NPC469760
Intermediate Similarity	0.7829	NPC469786
Intermediate Similarity	0.7829	NPC259644
Intermediate Similarity	0.7829	NPC469765
Intermediate Similarity	0.7829	NPC25008
Intermediate Similarity	0.7826	NPC59269
Intermediate Similarity	0.7801	NPC99666
Intermediate Similarity	0.7801	NPC324149
Intermediate Similarity	0.7784	NPC211572
Intermediate Similarity	0.7784	NPC80597
Intermediate Similarity	0.7784	NPC75540
Intermediate Similarity	0.7784	NPC212376
Intermediate Similarity	0.7784	NPC70922
Intermediate Similarity	0.7778	NPC317030
Intermediate Similarity	0.7778	NPC477113
Intermediate Similarity	0.776	NPC314603
Intermediate Similarity	0.7753	NPC135141
Intermediate Similarity	0.7753	NPC230869
Intermediate Similarity	0.7753	NPC92796
Intermediate Similarity	0.7747	NPC194411
Intermediate Similarity	0.774	NPC469785
Intermediate Similarity	0.7725	NPC474707
Intermediate Similarity	0.7722	NPC194640
Intermediate Similarity	0.772	NPC133366
Intermediate Similarity	0.7714	NPC105818
Intermediate Similarity	0.7714	NPC24678
Intermediate Similarity	0.7709	NPC279918
Intermediate Similarity	0.77	NPC477111
Intermediate Similarity	0.7697	NPC469762
Intermediate Similarity	0.7692	NPC201700
Intermediate Similarity	0.7692	NPC265576
Intermediate Similarity	0.7688	NPC176199
Intermediate Similarity	0.7688	NPC215795
Intermediate Similarity	0.7688	NPC159856
Intermediate Similarity	0.7684	NPC204565
Intermediate Similarity	0.7668	NPC474177
Intermediate Similarity	0.7667	NPC282231
Intermediate Similarity	0.766	NPC220765
Intermediate Similarity	0.7653	NPC180504
Intermediate Similarity	0.7644	NPC65215
Intermediate Similarity	0.7644	NPC173028
Intermediate Similarity	0.7641	NPC77555
Intermediate Similarity	0.7638	NPC475070
Intermediate Similarity	0.7634	NPC151939
Intermediate Similarity	0.7632	NPC171171
Intermediate Similarity	0.7624	NPC311276
Intermediate Similarity	0.7622	NPC37423
Intermediate Similarity	0.7622	NPC275305
Intermediate Similarity	0.7622	NPC189812
Intermediate Similarity	0.7622	NPC471579
Intermediate Similarity	0.7622	NPC329688
Intermediate Similarity	0.7619	NPC204717
Intermediate Similarity	0.7612	NPC314957
Intermediate Similarity	0.761	NPC477110
Intermediate Similarity	0.7606	NPC233936
Intermediate Similarity	0.7598	NPC129721
Intermediate Similarity	0.7592	NPC46580
Intermediate Similarity	0.7586	NPC314372
Intermediate Similarity	0.7581	NPC150048
Intermediate Similarity	0.7581	NPC203754
Intermediate Similarity	0.7579	NPC314002
Intermediate Similarity	0.7542	NPC141353
Intermediate Similarity	0.7541	NPC54988
Intermediate Similarity	0.754	NPC68354
Intermediate Similarity	0.7527	NPC97367
Intermediate Similarity	0.7513	NPC83111
Intermediate Similarity	0.75	NPC242209
Intermediate Similarity	0.75	NPC472193
Intermediate Similarity	0.75	NPC317430
Intermediate Similarity	0.7475	NPC473362
Intermediate Similarity	0.7475	NPC166492
Intermediate Similarity	0.7474	NPC19679
Intermediate Similarity	0.7471	NPC190296
Intermediate Similarity	0.7462	NPC229332
Intermediate Similarity	0.746	NPC300688
Intermediate Similarity	0.7459	NPC56765
Intermediate Similarity	0.7451	NPC5145
Intermediate Similarity	0.7447	NPC184964
Intermediate Similarity	0.7447	NPC96890
Intermediate Similarity	0.7447	NPC248454
Intermediate Similarity	0.7446	NPC98187
Intermediate Similarity	0.7435	NPC190007
Intermediate Similarity	0.7435	NPC284678
Intermediate Similarity	0.7426	NPC475288
Intermediate Similarity	0.7418	NPC215584
Intermediate Similarity	0.7418	NPC44773
Intermediate Similarity	0.7407	NPC213468
Intermediate Similarity	0.7396	NPC94943
Intermediate Similarity	0.7384	NPC251722
Intermediate Similarity	0.7384	NPC314102
Intermediate Similarity	0.738	NPC34508
Intermediate Similarity	0.738	NPC259545
Intermediate Similarity	0.7377	NPC16667
Intermediate Similarity	0.7376	NPC470505
Intermediate Similarity	0.7376	NPC470500
Intermediate Similarity	0.7371	NPC321708
Intermediate Similarity	0.7358	NPC94752
Intermediate Similarity	0.735	NPC205254
Intermediate Similarity	0.735	NPC23420
Intermediate Similarity	0.735	NPC303820
Intermediate Similarity	0.735	NPC106771
Intermediate Similarity	0.7344	NPC472294
Intermediate Similarity	0.7343	NPC477610
Intermediate Similarity	0.7337	NPC90723
Intermediate Similarity	0.7337	NPC317105
Intermediate Similarity	0.7337	NPC40779
Intermediate Similarity	0.7337	NPC131887
Intermediate Similarity	0.7333	NPC325903
Intermediate Similarity	0.733	NPC208284
Intermediate Similarity	0.7326	NPC158129
Intermediate Similarity	0.7321	NPC304926
Intermediate Similarity	0.7321	NPC476041
Intermediate Similarity	0.7318	NPC53947
Intermediate Similarity	0.7316	NPC88363
Intermediate Similarity	0.7316	NPC232340
Intermediate Similarity	0.7313	NPC475935
Intermediate Similarity	0.7313	NPC94211
Intermediate Similarity	0.7313	NPC52909
Intermediate Similarity	0.7312	NPC78020
Intermediate Similarity	0.7297	NPC471178
Intermediate Similarity	0.7293	NPC38736
Intermediate Similarity	0.7292	NPC212535
Intermediate Similarity	0.7292	NPC163055
Intermediate Similarity	0.7291	NPC285558
Intermediate Similarity	0.7287	NPC472123
Intermediate Similarity	0.7287	NPC471294
Intermediate Similarity	0.7286	NPC156704
Intermediate Similarity	0.7283	NPC105127
Intermediate Similarity	0.7277	NPC328318
Intermediate Similarity	0.7277	NPC130570
Intermediate Similarity	0.7277	NPC328596
Intermediate Similarity	0.7277	NPC193761
Intermediate Similarity	0.7273	NPC195314
Intermediate Similarity	0.7268	NPC206819
Intermediate Similarity	0.7268	NPC318065
Intermediate Similarity	0.7263	NPC111275
Intermediate Similarity	0.7257	NPC469761
Intermediate Similarity	0.7257	NPC469783
Intermediate Similarity	0.7257	NPC469767
Intermediate Similarity	0.7257	NPC469784
Intermediate Similarity	0.7257	NPC469779
Intermediate Similarity	0.7257	NPC469768
Intermediate Similarity	0.7257	NPC469780
Intermediate Similarity	0.725	NPC192315
Intermediate Similarity	0.725	NPC474916
Intermediate Similarity	0.7249	NPC149155
Intermediate Similarity	0.7249	NPC110500
Intermediate Similarity	0.7249	NPC203468
Intermediate Similarity	0.7247	NPC288838
Intermediate Similarity	0.7243	NPC476118
Intermediate Similarity	0.7243	NPC476818
Intermediate Similarity	0.7241	NPC169433
Intermediate Similarity	0.724	NPC71037
Intermediate Similarity	0.7231	NPC278434
Intermediate Similarity	0.7225	NPC96102
Intermediate Similarity	0.7225	NPC250835
Intermediate Similarity	0.7225	NPC270009
Intermediate Similarity	0.7222	NPC106937
Intermediate Similarity	0.7222	NPC307963
Intermediate Similarity	0.7222	NPC329541
Intermediate Similarity	0.7216	NPC280290
Intermediate Similarity	0.7216	NPC163421
Intermediate Similarity	0.7216	NPC469766
Intermediate Similarity	0.7216	NPC188387
Intermediate Similarity	0.7214	NPC476167
Intermediate Similarity	0.7213	NPC216643
Intermediate Similarity	0.7213	NPC286427
Intermediate Similarity	0.7211	NPC267885
Intermediate Similarity	0.7207	NPC469811
Intermediate Similarity	0.7207	NPC471957
Intermediate Similarity	0.7202	NPC472110
Intermediate Similarity	0.7202	NPC472109
Intermediate Similarity	0.72	NPC73767
Intermediate Similarity	0.72	NPC110126
Intermediate Similarity	0.72	NPC227582
Intermediate Similarity	0.7198	NPC11464
Intermediate Similarity	0.7196	NPC474409
Intermediate Similarity	0.7194	NPC246700
Intermediate Similarity	0.7194	NPC213629
Intermediate Similarity	0.719	NPC183407
Intermediate Similarity	0.7189	NPC471177
Intermediate Similarity	0.7189	NPC124542
Intermediate Similarity	0.7189	NPC59779
Intermediate Similarity	0.7184	NPC84911
Intermediate Similarity	0.7182	NPC470233
Intermediate Similarity	0.7181	NPC280548
Intermediate Similarity	0.7179	NPC62749
Intermediate Similarity	0.7176	NPC6215

Drug Structure

NPD3404 OpenBabel08211703112D 27 30 0 0 1 0 0 0 0 0999 V2000 2.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 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 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1045 0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0827 1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5827 -1.3956 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9135 -0.4067 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 4.0827 -0.5296 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -2.2617 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5827 0.3364 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 5 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 4 14 1 0 0 0 0 5 17 2 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 9 2 0 0 0 0 7 13 1 0 0 0 0 8 16 2 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 15 2 0 0 0 0 12 23 1 0 0 0 0 14 13 1 1 0 0 0 15 18 1 0 0 0 0 16 23 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 22 2 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 23 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000571
DrugBank
ChEMBL
IUPHAR/BPS	8275
PharmaGKB
KEGG Drug
PubChem CID	24958200
ChEBI
CAS Number

Drug Properties

Molecular Weight	320.16
ALogP	-0.8041
MLogP	3
XLogP	3.841
HDA	5
HBD	3
Rotatable Bonds	4
TPSA	73.41
RO5 Violation	0