NPASS drugs

Drug Information

Drug ID:	NPD4951
Drug Name:	ellipravin
Molecular Formula:	C22H22N2O5
Canonical SMILES:	O[C@H]1CO[C@H]([C@@H]([C@H]1O)O)n1ccc2c(c1)c(C)c1c(=[NH+]c3c1cc(O)cc3)c2C
Standard InCHI:	InChI=1S/C22H22N2O5/c1-10-15-8-24(22-21(28)20(27)17(26)9-29-22)6-5-13(15)11(2)19-18(10)14-7-12(25)3-4-16(14)23-19/h3-8,17,20-22,25-28H,9H2,1-2H3/p+1/t17-,20-,21+,22+/m0/s1
Standard InCHIKey:	BPVBTSVRULALAY-GUGJDKNPSA-O
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4951

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	229
0.1-0.2	1092
0.2-0.3	4164
0.3-0.4	8509
0.4-0.5	9047
0.5-0.6	6620
0.6-0.7	1208
0.7-0.8	21
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	0.7333	NPC291359
Intermediate Similarity	0.7322	NPC19555
Intermediate Similarity	0.7286	NPC472330
Intermediate Similarity	0.7286	NPC472329
Intermediate Similarity	0.7247	NPC184161
Intermediate Similarity	0.7243	NPC257354
Intermediate Similarity	0.7098	NPC28425
Intermediate Similarity	0.7083	NPC192939
Intermediate Similarity	0.7083	NPC311936
Intermediate Similarity	0.7083	NPC215747
Intermediate Similarity	0.7065	NPC249040
Intermediate Similarity	0.7047	NPC119579
Intermediate Similarity	0.7044	NPC159101
Intermediate Similarity	0.7033	NPC10875
Intermediate Similarity	0.7033	NPC10730
Intermediate Similarity	0.7031	NPC260118
Intermediate Similarity	0.7026	NPC180253
Intermediate Similarity	0.7026	NPC219170
Intermediate Similarity	0.7021	NPC210140
Intermediate Similarity	0.7005	NPC134858
Intermediate Similarity	0.7	NPC168153
Remote Similarity	0.699	NPC22928
Remote Similarity	0.6979	NPC265383
Remote Similarity	0.6974	NPC276674
Remote Similarity	0.6974	NPC33902
Remote Similarity	0.6952	NPC233650
Remote Similarity	0.6932	NPC470090
Remote Similarity	0.6927	NPC472331
Remote Similarity	0.6927	NPC126515
Remote Similarity	0.6927	NPC274002
Remote Similarity	0.6923	NPC5145
Remote Similarity	0.6923	NPC276060
Remote Similarity	0.6923	NPC52475
Remote Similarity	0.6919	NPC477110
Remote Similarity	0.6904	NPC128751
Remote Similarity	0.6904	NPC320088
Remote Similarity	0.6895	NPC477185
Remote Similarity	0.6885	NPC18614
Remote Similarity	0.6884	NPC294244
Remote Similarity	0.6882	NPC72291
Remote Similarity	0.6882	NPC85651
Remote Similarity	0.6878	NPC195392
Remote Similarity	0.6875	NPC477187
Remote Similarity	0.6869	NPC106833
Remote Similarity	0.6869	NPC469497
Remote Similarity	0.6866	NPC162653
Remote Similarity	0.6865	NPC29647
Remote Similarity	0.685	NPC203972
Remote Similarity	0.685	NPC476565
Remote Similarity	0.6848	NPC477157
Remote Similarity	0.6848	NPC477156
Remote Similarity	0.6847	NPC32200
Remote Similarity	0.6847	NPC317727
Remote Similarity	0.6842	NPC150879
Remote Similarity	0.6829	NPC474077
Remote Similarity	0.6824	NPC197680
Remote Similarity	0.6824	NPC259098
Remote Similarity	0.6818	NPC477186
Remote Similarity	0.6818	NPC217294
Remote Similarity	0.6808	NPC314552
Remote Similarity	0.6804	NPC283999
Remote Similarity	0.6802	NPC291759
Remote Similarity	0.6802	NPC476250
Remote Similarity	0.68	NPC223236
Remote Similarity	0.68	NPC259350
Remote Similarity	0.6784	NPC296742
Remote Similarity	0.6784	NPC112676
Remote Similarity	0.6766	NPC78284
Remote Similarity	0.6766	NPC302001
Remote Similarity	0.676	NPC472103
Remote Similarity	0.6751	NPC133591
Remote Similarity	0.6746	NPC477111
Remote Similarity	0.6745	NPC478074
Remote Similarity	0.6743	NPC313884
Remote Similarity	0.6743	NPC98371
Remote Similarity	0.6738	NPC79328
Remote Similarity	0.6738	NPC235628
Remote Similarity	0.6734	NPC246700
Remote Similarity	0.6734	NPC224293
Remote Similarity	0.6731	NPC472111
Remote Similarity	0.6719	NPC66573
Remote Similarity	0.6719	NPC164429
Remote Similarity	0.6718	NPC39822
Remote Similarity	0.6717	NPC207033
Remote Similarity	0.6717	NPC38823
Remote Similarity	0.6717	NPC171171
Remote Similarity	0.6716	NPC99666
Remote Similarity	0.6714	NPC476116
Remote Similarity	0.6713	NPC478007
Remote Similarity	0.6702	NPC35627
Remote Similarity	0.6702	NPC476573
Remote Similarity	0.6702	NPC92191
Remote Similarity	0.6702	NPC81247
Remote Similarity	0.6702	NPC59028
Remote Similarity	0.6701	NPC192135
Remote Similarity	0.6701	NPC285941
Remote Similarity	0.6701	NPC66341
Remote Similarity	0.6701	NPC477020
Remote Similarity	0.67	NPC474904
Remote Similarity	0.6685	NPC472100
Remote Similarity	0.6685	NPC323123
Remote Similarity	0.6683	NPC69213
Remote Similarity	0.6682	NPC470126
Remote Similarity	0.6667	NPC310894
Remote Similarity	0.6667	NPC469592
Remote Similarity	0.6667	NPC151781
Remote Similarity	0.6667	NPC314002
Remote Similarity	0.6667	NPC77555
Remote Similarity	0.6667	NPC153042
Remote Similarity	0.6667	NPC52801
Remote Similarity	0.6667	NPC266931
Remote Similarity	0.6667	NPC471080
Remote Similarity	0.6667	NPC88363
Remote Similarity	0.6667	NPC234318
Remote Similarity	0.6667	NPC74562
Remote Similarity	0.6667	NPC316181
Remote Similarity	0.6651	NPC280272
Remote Similarity	0.6651	NPC478008
Remote Similarity	0.665	NPC472444
Remote Similarity	0.665	NPC29472
Remote Similarity	0.665	NPC32771
Remote Similarity	0.6649	NPC209377
Remote Similarity	0.6649	NPC76116
Remote Similarity	0.6649	NPC169743
Remote Similarity	0.6636	NPC132642
Remote Similarity	0.6634	NPC17677
Remote Similarity	0.6633	NPC287588
Remote Similarity	0.6632	NPC225381
Remote Similarity	0.6632	NPC60186
Remote Similarity	0.663	NPC116519
Remote Similarity	0.6629	NPC211468
Remote Similarity	0.6629	NPC170170
Remote Similarity	0.6629	NPC219233
Remote Similarity	0.6629	NPC184437
Remote Similarity	0.662	NPC469594
Remote Similarity	0.6617	NPC5630
Remote Similarity	0.6616	NPC204717
Remote Similarity	0.6616	NPC179704
Remote Similarity	0.6615	NPC56887
Remote Similarity	0.6615	NPC223077
Remote Similarity	0.6615	NPC228040
Remote Similarity	0.6615	NPC193853
Remote Similarity	0.6613	NPC133011
Remote Similarity	0.6613	NPC82285
Remote Similarity	0.6605	NPC469928
Remote Similarity	0.6603	NPC264166
Remote Similarity	0.6603	NPC274291
Remote Similarity	0.6603	NPC47059
Remote Similarity	0.6603	NPC137929
Remote Similarity	0.6603	NPC475070
Remote Similarity	0.6603	NPC165349
Remote Similarity	0.6603	NPC118832
Remote Similarity	0.6603	NPC329708
Remote Similarity	0.6603	NPC164374
Remote Similarity	0.6599	NPC190461
Remote Similarity	0.6598	NPC69712
Remote Similarity	0.6598	NPC477562
Remote Similarity	0.6598	NPC26240
Remote Similarity	0.6597	NPC278887
Remote Similarity	0.6596	NPC186063
Remote Similarity	0.6595	NPC274026
Remote Similarity	0.6587	NPC470678
Remote Similarity	0.6583	NPC313886
Remote Similarity	0.6583	NPC248642
Remote Similarity	0.6583	NPC62510
Remote Similarity	0.6582	NPC472443
Remote Similarity	0.658	NPC12053
Remote Similarity	0.658	NPC117188
Remote Similarity	0.658	NPC306555
Remote Similarity	0.658	NPC205421
Remote Similarity	0.658	NPC145832
Remote Similarity	0.658	NPC474931
Remote Similarity	0.658	NPC81218
Remote Similarity	0.658	NPC158376
Remote Similarity	0.6579	NPC166014
Remote Similarity	0.6579	NPC27410
Remote Similarity	0.6578	NPC2295
Remote Similarity	0.6578	NPC477564
Remote Similarity	0.6573	NPC208284
Remote Similarity	0.6571	NPC304183
Remote Similarity	0.6571	NPC474145
Remote Similarity	0.6571	NPC477113
Remote Similarity	0.6571	NPC208757
Remote Similarity	0.6571	NPC475841
Remote Similarity	0.657	NPC25897
Remote Similarity	0.6566	NPC98197
Remote Similarity	0.6566	NPC220765
Remote Similarity	0.6566	NPC474507
Remote Similarity	0.6564	NPC231371
Remote Similarity	0.6561	NPC156348
Remote Similarity	0.6561	NPC206736
Remote Similarity	0.6561	NPC195766
Remote Similarity	0.6559	NPC76213
Remote Similarity	0.6559	NPC277669
Remote Similarity	0.6557	NPC168250
Remote Similarity	0.6555	NPC473460
Remote Similarity	0.6552	NPC475754
Remote Similarity	0.6552	NPC280964
Remote Similarity	0.6552	NPC141915
Remote Similarity	0.6552	NPC114335

Drug Structure

NPD4951 OpenBabel08211706322D 34 38 0 0 1 0 0 0 0 0999 V2000 4.2482 1.4835 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2485 -2.4455 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4152 -0.9621 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5822 -1.4431 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5818 -1.4437 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7481 -0.9625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5820 0.4815 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5816 0.4814 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 0.5046 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2483 0.4813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2484 -1.4433 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4151 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 -0.9624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7485 0.0004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4153 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7486 -0.9622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8741 1.5138 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0819 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0820 -0.9623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0001 2.0185 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8739 1.5139 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8740 0.5047 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9155 -1.4432 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.7481 0.0001 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 9.2482 0.4815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 2.0184 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 3.0277 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 2.0186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9157 -2.4432 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6394 1.3603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 3.0276 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 3.5324 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7479 3.0278 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 4 2 0 0 0 0 3 12 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 13 1 0 0 0 0 6 24 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 8 24 1 0 0 0 0 9 17 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 18 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 14 16 2 0 0 0 0 14 18 1 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 26 1 6 0 0 0 18 19 1 0 0 0 0 19 23 2 0 0 0 0 20 21 1 0 0 0 0 20 27 1 6 0 0 0 21 22 1 0 0 0 0 21 28 1 1 0 0 0 22 24 1 6 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 25 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 34 1 0 0 0 0 M CHG 1 23 1 M END $$$$

External Identifiers

TTD	DIB008975
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	395.16
ALogP	-2.6919
MLogP	3.11
XLogP	2.275
HDA	5
HBD	5
Rotatable Bonds	7
TPSA	107.36
RO5 Violation	0