NPASS drugs

Drug Information

Drug ID:	NPD2882
Drug Name:	XR-5000
Molecular Formula:	C18H19N3O
Canonical SMILES:	CN(CCN=C(c1cccc2c1nc1ccccc1c2)O)C
Standard InCHI:	InChI=1S/C18H19N3O/c1-21(2)11-10-19-18(22)15-8-5-7-14-12-13-6-3-4-9-16(13)20-17(14)15/h3-9,12H,10-11H2,1-2H3,(H,19,22)
Standard InCHIKey:	XBGNERSKEKDZDS-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2882

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	276
0.1-0.2	1898
0.2-0.3	9728
0.3-0.4	10330
0.4-0.5	5027
0.5-0.6	1970
0.6-0.7	1223
0.7-0.8	431
0.8-0.85	6
0.85-0.9	1
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
High Similarity	0.8543	NPC288445
Intermediate Similarity	0.8146	NPC60553
Intermediate Similarity	0.8098	NPC158129
Intermediate Similarity	0.8061	NPC203754
Intermediate Similarity	0.8061	NPC150048
Intermediate Similarity	0.8042	NPC122718
Intermediate Similarity	0.8012	NPC476118
Intermediate Similarity	0.7987	NPC26850
Intermediate Similarity	0.7975	NPC317430
Intermediate Similarity	0.7973	NPC184437
Intermediate Similarity	0.7925	NPC141353
Intermediate Similarity	0.7904	NPC326575
Intermediate Similarity	0.7888	NPC131718
Intermediate Similarity	0.7882	NPC472294
Intermediate Similarity	0.7881	NPC251722
Intermediate Similarity	0.7881	NPC314102
Intermediate Similarity	0.7872	NPC54102
Intermediate Similarity	0.7872	NPC162689
Intermediate Similarity	0.7844	NPC134586
Intermediate Similarity	0.7831	NPC472123
Intermediate Similarity	0.7831	NPC471294
Intermediate Similarity	0.7824	NPC243058
Intermediate Similarity	0.7824	NPC48938
Intermediate Similarity	0.7801	NPC81561
Intermediate Similarity	0.7799	NPC26872
Intermediate Similarity	0.7798	NPC211997
Intermediate Similarity	0.7784	NPC189812
Intermediate Similarity	0.7784	NPC329688
Intermediate Similarity	0.7778	NPC255229
Intermediate Similarity	0.7778	NPC81229
Intermediate Similarity	0.7764	NPC129721
Intermediate Similarity	0.7762	NPC215519
Intermediate Similarity	0.7758	NPC44161
Intermediate Similarity	0.7738	NPC472122
Intermediate Similarity	0.7738	NPC24594
Intermediate Similarity	0.773	NPC124542
Intermediate Similarity	0.773	NPC471177
Intermediate Similarity	0.773	NPC148140
Intermediate Similarity	0.773	NPC59779
Intermediate Similarity	0.7725	NPC34508
Intermediate Similarity	0.7722	NPC187951
Intermediate Similarity	0.7719	NPC19679
Intermediate Similarity	0.7688	NPC90415
Intermediate Similarity	0.7683	NPC159319
Intermediate Similarity	0.7683	NPC102423
Intermediate Similarity	0.7674	NPC203635
Intermediate Similarity	0.767	NPC324149
Intermediate Similarity	0.7662	NPC104483
Intermediate Similarity	0.7654	NPC474916
Intermediate Similarity	0.7647	NPC133261
Intermediate Similarity	0.764	NPC38736
Intermediate Similarity	0.7636	NPC471178
Intermediate Similarity	0.7632	NPC198988
Intermediate Similarity	0.7628	NPC20144
Intermediate Similarity	0.7622	NPC315214
Intermediate Similarity	0.7622	NPC177404
Intermediate Similarity	0.7622	NPC47298
Intermediate Similarity	0.7619	NPC208060
Intermediate Similarity	0.7619	NPC313791
Intermediate Similarity	0.7619	NPC259545
Intermediate Similarity	0.761	NPC37548
Intermediate Similarity	0.7607	NPC84508
Intermediate Similarity	0.7602	NPC478032
Intermediate Similarity	0.7602	NPC187827
Intermediate Similarity	0.7602	NPC472105
Intermediate Similarity	0.7602	NPC15840
Intermediate Similarity	0.759	NPC98187
Intermediate Similarity	0.7588	NPC283152
Intermediate Similarity	0.7588	NPC219848
Intermediate Similarity	0.7586	NPC314573
Intermediate Similarity	0.7578	NPC259644
Intermediate Similarity	0.7578	NPC469786
Intermediate Similarity	0.7578	NPC469763
Intermediate Similarity	0.7578	NPC469760
Intermediate Similarity	0.7578	NPC25008
Intermediate Similarity	0.7578	NPC73952
Intermediate Similarity	0.7578	NPC469765
Intermediate Similarity	0.7576	NPC32028
Intermediate Similarity	0.7574	NPC469938
Intermediate Similarity	0.7572	NPC190007
Intermediate Similarity	0.7572	NPC470003
Intermediate Similarity	0.7569	NPC249040
Intermediate Similarity	0.7558	NPC314394
Intermediate Similarity	0.7556	NPC212213
Intermediate Similarity	0.755	NPC256893
Intermediate Similarity	0.7548	NPC88097
Intermediate Similarity	0.7544	NPC270009
Intermediate Similarity	0.7544	NPC256268
Intermediate Similarity	0.7544	NPC232340
Intermediate Similarity	0.7532	NPC470440
Intermediate Similarity	0.7531	NPC211572
Intermediate Similarity	0.7531	NPC75540
Intermediate Similarity	0.7531	NPC80597
Intermediate Similarity	0.7531	NPC212376
Intermediate Similarity	0.7531	NPC207726
Intermediate Similarity	0.7531	NPC70922
Intermediate Similarity	0.7529	NPC121903
Intermediate Similarity	0.7529	NPC94943
Intermediate Similarity	0.7529	NPC288943
Intermediate Similarity	0.7529	NPC476319
Intermediate Similarity	0.7529	NPC56618
Intermediate Similarity	0.7517	NPC278451
Intermediate Similarity	0.7515	NPC16667
Intermediate Similarity	0.7514	NPC472110
Intermediate Similarity	0.7514	NPC133306
Intermediate Similarity	0.7514	NPC472108
Intermediate Similarity	0.7514	NPC139291
Intermediate Similarity	0.7514	NPC472109
Intermediate Similarity	0.75	NPC475070
Intermediate Similarity	0.75	NPC473764
Intermediate Similarity	0.75	NPC314940
Intermediate Similarity	0.75	NPC124005
Intermediate Similarity	0.7486	NPC195314
Intermediate Similarity	0.7485	NPC293472
Intermediate Similarity	0.7485	NPC285469
Intermediate Similarity	0.7484	NPC169433
Intermediate Similarity	0.7471	NPC312872
Intermediate Similarity	0.7471	NPC284678
Intermediate Similarity	0.747	NPC97367
Intermediate Similarity	0.7468	NPC325252
Intermediate Similarity	0.7468	NPC242556
Intermediate Similarity	0.7458	NPC95783
Intermediate Similarity	0.7457	NPC477891
Intermediate Similarity	0.7457	NPC192270
Intermediate Similarity	0.7456	NPC105758
Intermediate Similarity	0.7456	NPC476686
Intermediate Similarity	0.7456	NPC476688
Intermediate Similarity	0.7455	NPC322644
Intermediate Similarity	0.7453	NPC40070
Intermediate Similarity	0.7453	NPC24678
Intermediate Similarity	0.7453	NPC105818
Intermediate Similarity	0.7442	NPC472443
Intermediate Similarity	0.7442	NPC88363
Intermediate Similarity	0.7442	NPC72980
Intermediate Similarity	0.744	NPC278874
Intermediate Similarity	0.744	NPC63751
Intermediate Similarity	0.7438	NPC470111
Intermediate Similarity	0.7434	NPC475450
Intermediate Similarity	0.7427	NPC288785
Intermediate Similarity	0.7423	NPC470507
Intermediate Similarity	0.7414	NPC212535
Intermediate Similarity	0.7412	NPC474409
Intermediate Similarity	0.7403	NPC474188
Intermediate Similarity	0.74	NPC471313
Intermediate Similarity	0.74	NPC471311
Intermediate Similarity	0.74	NPC212125
Intermediate Similarity	0.7396	NPC194411
Intermediate Similarity	0.7394	NPC67056
Intermediate Similarity	0.7394	NPC92796
Intermediate Similarity	0.7394	NPC135141
Intermediate Similarity	0.7389	NPC59084
Intermediate Similarity	0.7389	NPC2949
Intermediate Similarity	0.7384	NPC28848
Intermediate Similarity	0.7384	NPC14325
Intermediate Similarity	0.7382	NPC183407
Intermediate Similarity	0.7378	NPC469785
Intermediate Similarity	0.7375	NPC129042
Intermediate Similarity	0.7375	NPC161292
Intermediate Similarity	0.7375	NPC478186
Intermediate Similarity	0.7365	NPC311276
Intermediate Similarity	0.7365	NPC478182
Intermediate Similarity	0.7365	NPC46358
Intermediate Similarity	0.7365	NPC194640
Intermediate Similarity	0.7363	NPC239954
Intermediate Similarity	0.7356	NPC144114
Intermediate Similarity	0.7356	NPC113626
Intermediate Similarity	0.7349	NPC25899
Intermediate Similarity	0.7346	NPC33421
Intermediate Similarity	0.7345	NPC472323
Intermediate Similarity	0.7342	NPC63157
Intermediate Similarity	0.7342	NPC473868
Intermediate Similarity	0.7341	NPC176199
Intermediate Similarity	0.7341	NPC215795
Intermediate Similarity	0.734	NPC476116
Intermediate Similarity	0.7337	NPC201700
Intermediate Similarity	0.7337	NPC471944
Intermediate Similarity	0.7333	NPC469762
Intermediate Similarity	0.7333	NPC473178
Intermediate Similarity	0.7333	NPC198673
Intermediate Similarity	0.733	NPC15102
Intermediate Similarity	0.7329	NPC21605
Intermediate Similarity	0.7326	NPC84347
Intermediate Similarity	0.7325	NPC280853
Intermediate Similarity	0.7318	NPC129909
Intermediate Similarity	0.7317	NPC476219
Intermediate Similarity	0.7314	NPC472444
Intermediate Similarity	0.7312	NPC159856
Intermediate Similarity	0.7312	NPC470505
Intermediate Similarity	0.7312	NPC470500
Intermediate Similarity	0.7312	NPC314372
Intermediate Similarity	0.7305	NPC194881
Intermediate Similarity	0.7305	NPC224632
Intermediate Similarity	0.7303	NPC128751
Intermediate Similarity	0.7303	NPC246700
Intermediate Similarity	0.7303	NPC473587
Intermediate Similarity	0.7299	NPC24864
Intermediate Similarity	0.7294	NPC280548
Intermediate Similarity	0.7294	NPC164664
Intermediate Similarity	0.7294	NPC126481
Intermediate Similarity	0.7289	NPC6436

Drug Structure

NPD2882 OpenBabel08211702562D 23 25 0 0 0 0 0 0 0 0999 V2000 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 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 2.5981 -0.5000 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 1.7321 -2.0000 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 -2.5981 -0.5000 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 -3.4641 1.0000 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 0.0000 -2.0000 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 -0.8660 -1.5000 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 -0.5000 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 -1.7321 1.0000 0.0000 C 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 13 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 16 2 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 17 20 2 0 0 0 0 18 19 2 3 0 0 0 18 22 1 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB006142
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	293.15
ALogP	-0.0648
MLogP	3
XLogP	3.954
HDA	4
HBD	1
Rotatable Bonds	7
TPSA	48.72
RO5 Violation	0