NPASS drugs

Drug Information

Drug ID:	NPD5800
Drug Name:	MPC-2130
Molecular Formula:	C24H14Cl2F3NO3
Canonical SMILES:	Clc1ccc(c(c1)C(=Nc1cc(ccc1Oc1ccc(c2c1cccc2)Cl)C(F)(F)F)O)O
Standard InCHI:	InChI=1S/C24H14Cl2F3NO3/c25-14-6-8-20(31)17(12-14)23(32)30-19-11-13(24(27,28)29)5-9-22(19)33-21-10-7-18(26)15-3-1-2-4-16(15)21/h1-12,31H,(H,30,32)
Standard InCHIKey:	UUXOTXQOSCDZOM-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5800

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	434
0.1-0.2	2245
0.2-0.3	10030
0.3-0.4	2971
0.4-0.5	9062
0.5-0.6	5935
0.6-0.7	210
0.7-0.8	3
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	0.7435	NPC232872
Intermediate Similarity	0.7043	NPC204179
Intermediate Similarity	0.702	NPC294244
Remote Similarity	0.6974	NPC313886
Remote Similarity	0.6973	NPC306366
Remote Similarity	0.6872	NPC192939
Remote Similarity	0.6872	NPC215747
Remote Similarity	0.6872	NPC311936
Remote Similarity	0.6856	NPC265383
Remote Similarity	0.6837	NPC119579
Remote Similarity	0.6821	NPC260118
Remote Similarity	0.6818	NPC180253
Remote Similarity	0.6818	NPC219170
Remote Similarity	0.6802	NPC474498
Remote Similarity	0.6802	NPC28425
Remote Similarity	0.6717	NPC276060
Remote Similarity	0.67	NPC22928
Remote Similarity	0.6667	NPC112676
Remote Similarity	0.665	NPC69213
Remote Similarity	0.6648	NPC314113
Remote Similarity	0.6603	NPC159101
Remote Similarity	0.6601	NPC280964
Remote Similarity	0.6601	NPC141915
Remote Similarity	0.6601	NPC114335
Remote Similarity	0.6584	NPC296742
Remote Similarity	0.6537	NPC29472
Remote Similarity	0.6535	NPC224293
Remote Similarity	0.6535	NPC295287
Remote Similarity	0.6528	NPC472157
Remote Similarity	0.6526	NPC231862
Remote Similarity	0.6526	NPC235628
Remote Similarity	0.6492	NPC57105
Remote Similarity	0.6477	NPC313466
Remote Similarity	0.6436	NPC61350
Remote Similarity	0.6413	NPC473874
Remote Similarity	0.6389	NPC126637
Remote Similarity	0.6368	NPC10730
Remote Similarity	0.6368	NPC10875
Remote Similarity	0.6368	NPC469440
Remote Similarity	0.6359	NPC208280
Remote Similarity	0.6355	NPC33902
Remote Similarity	0.6355	NPC276674
Remote Similarity	0.6354	NPC206736
Remote Similarity	0.6354	NPC195766
Remote Similarity	0.6338	NPC164374
Remote Similarity	0.6338	NPC137929
Remote Similarity	0.6328	NPC246991
Remote Similarity	0.6327	NPC288430
Remote Similarity	0.6316	NPC18614
Remote Similarity	0.6311	NPC469390
Remote Similarity	0.6308	NPC238430
Remote Similarity	0.6308	NPC314861
Remote Similarity	0.6304	NPC131379
Remote Similarity	0.6302	NPC56379
Remote Similarity	0.6286	NPC28476
Remote Similarity	0.6286	NPC133407
Remote Similarity	0.6281	NPC168153
Remote Similarity	0.6263	NPC52475
Remote Similarity	0.6256	NPC469829
Remote Similarity	0.625	NPC8058
Remote Similarity	0.625	NPC78284
Remote Similarity	0.625	NPC107602
Remote Similarity	0.6233	NPC304183
Remote Similarity	0.6225	NPC42591
Remote Similarity	0.6224	NPC127362
Remote Similarity	0.6222	NPC139335
Remote Similarity	0.6222	NPC189482
Remote Similarity	0.6222	NPC73656
Remote Similarity	0.622	NPC85381
Remote Similarity	0.6219	NPC316161
Remote Similarity	0.6214	NPC320088
Remote Similarity	0.621	NPC48353
Remote Similarity	0.6209	NPC15109
Remote Similarity	0.6209	NPC11727
Remote Similarity	0.6202	NPC318805
Remote Similarity	0.6202	NPC41122
Remote Similarity	0.6193	NPC199667
Remote Similarity	0.6188	NPC473179
Remote Similarity	0.6186	NPC79328
Remote Similarity	0.6181	NPC225381
Remote Similarity	0.6175	NPC470931
Remote Similarity	0.617	NPC245974
Remote Similarity	0.6169	NPC315631
Remote Similarity	0.6169	NPC285941
Remote Similarity	0.6167	NPC193334
Remote Similarity	0.6163	NPC43275
Remote Similarity	0.6162	NPC477888
Remote Similarity	0.6162	NPC90984
Remote Similarity	0.6162	NPC470090
Remote Similarity	0.6154	NPC141023
Remote Similarity	0.6154	NPC221864
Remote Similarity	0.615	NPC247298
Remote Similarity	0.6147	NPC209769
Remote Similarity	0.6147	NPC473182
Remote Similarity	0.6147	NPC473181
Remote Similarity	0.6145	NPC471518
Remote Similarity	0.6145	NPC471519
Remote Similarity	0.6136	NPC473180
Remote Similarity	0.6129	NPC222039
Remote Similarity	0.6129	NPC100478
Remote Similarity	0.6126	NPC276665
Remote Similarity	0.6126	NPC265473
Remote Similarity	0.6122	NPC271388
Remote Similarity	0.6122	NPC119649
Remote Similarity	0.6122	NPC205255
Remote Similarity	0.6122	NPC235143
Remote Similarity	0.6122	NPC230956
Remote Similarity	0.6119	NPC231371
Remote Similarity	0.6117	NPC5462
Remote Similarity	0.6114	NPC470023
Remote Similarity	0.6114	NPC471314
Remote Similarity	0.6114	NPC471315
Remote Similarity	0.6114	NPC252251
Remote Similarity	0.6111	NPC254000
Remote Similarity	0.6111	NPC473422
Remote Similarity	0.6106	NPC474904
Remote Similarity	0.6105	NPC470935
Remote Similarity	0.6105	NPC471032
Remote Similarity	0.6099	NPC138940
Remote Similarity	0.6096	NPC202503
Remote Similarity	0.6096	NPC200888
Remote Similarity	0.6094	NPC127402
Remote Similarity	0.6091	NPC79402
Remote Similarity	0.6091	NPC80759
Remote Similarity	0.6091	NPC50380
Remote Similarity	0.6091	NPC179250
Remote Similarity	0.6089	NPC9475
Remote Similarity	0.6087	NPC66083
Remote Similarity	0.6087	NPC209174
Remote Similarity	0.6085	NPC470021
Remote Similarity	0.6085	NPC234318
Remote Similarity	0.608	NPC68328
Remote Similarity	0.608	NPC315632
Remote Similarity	0.6077	NPC473309
Remote Similarity	0.6077	NPC282508
Remote Similarity	0.6077	NPC471953
Remote Similarity	0.6077	NPC8899
Remote Similarity	0.6075	NPC213607
Remote Similarity	0.6075	NPC252901
Remote Similarity	0.6075	NPC182509
Remote Similarity	0.6075	NPC174787
Remote Similarity	0.6071	NPC329837
Remote Similarity	0.6068	NPC476202
Remote Similarity	0.6067	NPC156854
Remote Similarity	0.6067	NPC134431
Remote Similarity	0.6061	NPC477531
Remote Similarity	0.6055	NPC193777
Remote Similarity	0.6051	NPC29647
Remote Similarity	0.6049	NPC469831
Remote Similarity	0.6049	NPC272375
Remote Similarity	0.6044	NPC469611
Remote Similarity	0.6044	NPC297584
Remote Similarity	0.6043	NPC476997
Remote Similarity	0.6042	NPC219383
Remote Similarity	0.6041	NPC118511
Remote Similarity	0.604	NPC8467
Remote Similarity	0.604	NPC288943
Remote Similarity	0.6038	NPC162653
Remote Similarity	0.6034	NPC263835
Remote Similarity	0.6033	NPC125579
Remote Similarity	0.6033	NPC37410
Remote Similarity	0.6033	NPC258780
Remote Similarity	0.603	NPC209377
Remote Similarity	0.6029	NPC471593
Remote Similarity	0.6022	NPC477837
Remote Similarity	0.6022	NPC477838
Remote Similarity	0.6022	NPC212850
Remote Similarity	0.6022	NPC83289
Remote Similarity	0.6022	NPC55947
Remote Similarity	0.6022	NPC189724
Remote Similarity	0.6019	NPC195538
Remote Similarity	0.6019	NPC286119
Remote Similarity	0.6019	NPC475112
Remote Similarity	0.6019	NPC475085
Remote Similarity	0.6019	NPC291535
Remote Similarity	0.6019	NPC476565
Remote Similarity	0.6017	NPC476998
Remote Similarity	0.6017	NPC476996
Remote Similarity	0.6011	NPC29477
Remote Similarity	0.6011	NPC469610
Remote Similarity	0.6011	NPC113495
Remote Similarity	0.601	NPC228040
Remote Similarity	0.601	NPC16357
Remote Similarity	0.601	NPC302245
Remote Similarity	0.601	NPC95426
Remote Similarity	0.601	NPC249996
Remote Similarity	0.601	NPC283152
Remote Similarity	0.6009	NPC478049
Remote Similarity	0.6009	NPC314948
Remote Similarity	0.6	NPC223077
Remote Similarity	0.6	NPC206525
Remote Similarity	0.6	NPC473185
Remote Similarity	0.6	NPC195392
Remote Similarity	0.6	NPC473822
Remote Similarity	0.6	NPC475411
Remote Similarity	0.6	NPC317272
Remote Similarity	0.6	NPC256012
Remote Similarity	0.6	NPC193853
Remote Similarity	0.6	NPC56887
Remote Similarity	0.6	NPC215300

Drug Structure

NPD5800 OpenBabel08211708292D 35 38 0 0 0 0 0 0 0 0999 V2000 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 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 4.3301 2.5000 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 4.3301 1.5000 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 0.8660 -1.5000 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 0.0000 -2.0000 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 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 2.5000 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 3.4641 1.0000 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 0.0000 -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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 4.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 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 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 9 2 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 10 1 0 0 0 0 7 18 2 0 0 0 0 8 20 1 0 0 0 0 9 22 1 0 0 0 0 10 21 2 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 17 1 0 0 0 0 13 24 1 0 0 0 0 14 25 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 16 21 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 21 33 1 0 0 0 0 22 33 1 0 0 0 0 23 30 2 3 0 0 0 23 32 1 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 24 29 1 0 0 0 0 31 34 1 0 0 0 0 32 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003487
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	491.03
ALogP	1.8907
MLogP	3.11
XLogP	8.856
HDA	2
HBD	2
Rotatable Bonds	12
TPSA	62.05
RO5 Violation	1