NPASS drugs

Drug Information

Drug ID:	NPD457
Drug Name:	Liproca Depot
Molecular Formula:	C11H11F3N2O4
Canonical SMILES:	OC(=Nc1ccc(c(c1)C(F)(F)F)N(=O)=O)C(O)(C)C
Standard InCHI:	InChI=1S/C11H11F3N2O4/c1-10(2,18)9(17)15-6-3-4-8(16(19)20)7(5-6)11(12,13)14/h3-5,18H,1-2H3,(H,15,17)
Standard InCHIKey:	YPQLFJODEKMJEF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD457

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	109
0.1-0.2	2243
0.2-0.3	11353
0.3-0.4	12519
0.4-0.5	3997
0.5-0.6	622
0.6-0.7	45
0.7-0.8	2
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	0.7545	NPC78154
Intermediate Similarity	0.7179	NPC323726
Remote Similarity	0.6909	NPC15839
Remote Similarity	0.6897	NPC476483
Remote Similarity	0.686	NPC178681
Remote Similarity	0.6727	NPC307456
Remote Similarity	0.6667	NPC205652
Remote Similarity	0.6667	NPC470550
Remote Similarity	0.6594	NPC101372
Remote Similarity	0.6565	NPC147957
Remote Similarity	0.6508	NPC37584
Remote Similarity	0.6503	NPC159589
Remote Similarity	0.6475	NPC197680
Remote Similarity	0.6475	NPC259098
Remote Similarity	0.6389	NPC475707
Remote Similarity	0.6379	NPC262295
Remote Similarity	0.635	NPC328683
Remote Similarity	0.635	NPC283130
Remote Similarity	0.6345	NPC159722
Remote Similarity	0.6325	NPC111233
Remote Similarity	0.6271	NPC173991
Remote Similarity	0.6259	NPC325013
Remote Similarity	0.625	NPC108800
Remote Similarity	0.6239	NPC471638
Remote Similarity	0.6207	NPC317872
Remote Similarity	0.6198	NPC471309
Remote Similarity	0.6134	NPC470877
Remote Similarity	0.6131	NPC317564
Remote Similarity	0.6084	NPC314431
Remote Similarity	0.6083	NPC141139
Remote Similarity	0.6083	NPC78041
Remote Similarity	0.6083	NPC74936
Remote Similarity	0.6083	NPC159178
Remote Similarity	0.6083	NPC92689
Remote Similarity	0.6083	NPC209764
Remote Similarity	0.6083	NPC121872
Remote Similarity	0.6083	NPC471307
Remote Similarity	0.6077	NPC164802
Remote Similarity	0.6071	NPC317758
Remote Similarity	0.6056	NPC476950
Remote Similarity	0.605	NPC30445
Remote Similarity	0.6043	NPC39818
Remote Similarity	0.6042	NPC316746
Remote Similarity	0.6042	NPC314473
Remote Similarity	0.6028	NPC474926
Remote Similarity	0.6	NPC44836
Remote Similarity	0.6	NPC172170
Remote Similarity	0.5986	NPC314278
Remote Similarity	0.597	NPC296163
Remote Similarity	0.597	NPC187036
Remote Similarity	0.597	NPC314141
Remote Similarity	0.5968	NPC25565
Remote Similarity	0.5966	NPC473031
Remote Similarity	0.5954	NPC302790
Remote Similarity	0.595	NPC191444
Remote Similarity	0.592	NPC473501
Remote Similarity	0.592	NPC475439
Remote Similarity	0.5918	NPC184437
Remote Similarity	0.5917	NPC297532
Remote Similarity	0.5902	NPC245259
Remote Similarity	0.5902	NPC226438
Remote Similarity	0.5894	NPC316202
Remote Similarity	0.5893	NPC301874
Remote Similarity	0.589	NPC476689
Remote Similarity	0.589	NPC476687
Remote Similarity	0.589	NPC313466
Remote Similarity	0.589	NPC476685
Remote Similarity	0.5887	NPC2982
Remote Similarity	0.5887	NPC161972
Remote Similarity	0.5887	NPC303045
Remote Similarity	0.5882	NPC288232
Remote Similarity	0.5882	NPC222982
Remote Similarity	0.5878	NPC76327
Remote Similarity	0.587	NPC264580
Remote Similarity	0.5868	NPC176858
Remote Similarity	0.5862	NPC187231
Remote Similarity	0.5862	NPC280807
Remote Similarity	0.5862	NPC226662
Remote Similarity	0.5852	NPC322735
Remote Similarity	0.5846	NPC313362
Remote Similarity	0.5833	NPC478079
Remote Similarity	0.5827	NPC316435
Remote Similarity	0.5823	NPC184161
Remote Similarity	0.5823	NPC219383
Remote Similarity	0.5817	NPC314287
Remote Similarity	0.5814	NPC202613
Remote Similarity	0.5814	NPC471317
Remote Similarity	0.5811	NPC313352
Remote Similarity	0.5809	NPC329190
Remote Similarity	0.5804	NPC205946
Remote Similarity	0.5804	NPC66775
Remote Similarity	0.58	NPC166667
Remote Similarity	0.58	NPC126637
Remote Similarity	0.5797	NPC192209
Remote Similarity	0.5793	NPC150863
Remote Similarity	0.5789	NPC255721
Remote Similarity	0.5789	NPC314113
Remote Similarity	0.5785	NPC262393
Remote Similarity	0.5785	NPC12429
Remote Similarity	0.5779	NPC190945
Remote Similarity	0.5769	NPC88267
Remote Similarity	0.5769	NPC194390
Remote Similarity	0.5769	NPC113326
Remote Similarity	0.5769	NPC224610
Remote Similarity	0.576	NPC58674
Remote Similarity	0.5758	NPC79618
Remote Similarity	0.5746	NPC9336
Remote Similarity	0.5746	NPC329358
Remote Similarity	0.5742	NPC470824
Remote Similarity	0.5736	NPC291610
Remote Similarity	0.5735	NPC1986
Remote Similarity	0.5735	NPC474544
Remote Similarity	0.5725	NPC313810
Remote Similarity	0.5724	NPC243162
Remote Similarity	0.5714	NPC321869
Remote Similarity	0.5714	NPC473676
Remote Similarity	0.5714	NPC10730
Remote Similarity	0.5714	NPC10875
Remote Similarity	0.5706	NPC477158
Remote Similarity	0.5705	NPC259678
Remote Similarity	0.5695	NPC122553
Remote Similarity	0.5692	NPC474430
Remote Similarity	0.5691	NPC316108
Remote Similarity	0.5685	NPC278451
Remote Similarity	0.5683	NPC313449
Remote Similarity	0.5683	NPC148140
Remote Similarity	0.5677	NPC472103
Remote Similarity	0.5669	NPC311242
Remote Similarity	0.5667	NPC3210
Remote Similarity	0.5658	NPC181527
Remote Similarity	0.5652	NPC471458
Remote Similarity	0.5646	NPC472245
Remote Similarity	0.5644	NPC291359
Remote Similarity	0.5643	NPC81561
Remote Similarity	0.5641	NPC472242
Remote Similarity	0.5638	NPC130655
Remote Similarity	0.5617	NPC172937
Remote Similarity	0.5617	NPC94167
Remote Similarity	0.5616	NPC72473
Remote Similarity	0.5616	NPC58827
Remote Similarity	0.5616	NPC307437
Remote Similarity	0.5613	NPC277157
Remote Similarity	0.5612	NPC2265
Remote Similarity	0.5605	NPC472100
Remote Similarity	0.5605	NPC324445
Remote Similarity	0.5603	NPC177684
Remote Similarity	0.5603	NPC291962

Drug Structure

NPD457 OpenBabel08201723202D 22 22 0 0 0 0 0 0 0 0999 V2000 4.3301 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9641 -3.8660 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 0.0000 -1.0000 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 1.7321 -1.0000 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 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1340 1.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 F 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 -0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -2.1340 0.0000 O 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 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.2679 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 3 6 1 0 0 0 0 4 8 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 10 1 0 0 0 0 9 15 2 3 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 16 19 2 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016644; DAP001391
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	91649
ChEBI
CAS Number

Drug Properties

Molecular Weight	292.07
ALogP	1.8104
MLogP	1.68
XLogP	3.229
HDA	3
HBD	2
Rotatable Bonds	12
TPSA	95.96
RO5 Violation	0