NPASS drugs

Drug Information

Drug ID:	NPD7391
Drug Name:	FR-145237
Molecular Formula:	C30H22ClF3N2O2
Canonical SMILES:	Cc1ccc2c(c1)c(c1ccc(cc1)Cl)c(o2)CN(C(=Nc1c(F)cc(cc1F)F)O)Cc1ccccc1
Standard InCHI:	InChI=1S/C30H22ClF3N2O2/c1-18-7-12-26-23(13-18)28(20-8-10-21(31)11-9-20)27(38-26)17-36(16-19-5-3-2-4-6-19)30(37)35-29-24(33)14-22(32)15-25(29)34/h2-15H,16-17H2,1H3,(H,35,37)
Standard InCHIKey:	GJRPAGNTTAPJCC-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7391

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	316
0.1-0.2	1603
0.2-0.3	6975
0.3-0.4	5566
0.4-0.5	7783
0.5-0.6	8338
0.6-0.7	309
0.7-0.8	0
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
Remote Similarity	0.6714	NPC264938
Remote Similarity	0.6614	NPC329480
Remote Similarity	0.6587	NPC327005
Remote Similarity	0.6535	NPC323858
Remote Similarity	0.6532	NPC308943
Remote Similarity	0.6532	NPC198160
Remote Similarity	0.6522	NPC329830
Remote Similarity	0.6504	NPC30749
Remote Similarity	0.65	NPC15987
Remote Similarity	0.6493	NPC235194
Remote Similarity	0.6476	NPC55470
Remote Similarity	0.6468	NPC234933
Remote Similarity	0.646	NPC305542
Remote Similarity	0.6457	NPC478075
Remote Similarity	0.6456	NPC329631
Remote Similarity	0.6438	NPC5374
Remote Similarity	0.6429	NPC207873
Remote Similarity	0.6429	NPC100573
Remote Similarity	0.6429	NPC205926
Remote Similarity	0.6406	NPC62735
Remote Similarity	0.6393	NPC23080
Remote Similarity	0.6393	NPC17677
Remote Similarity	0.6393	NPC193906
Remote Similarity	0.6388	NPC116178
Remote Similarity	0.6385	NPC149571
Remote Similarity	0.6381	NPC85613
Remote Similarity	0.6376	NPC470023
Remote Similarity	0.6373	NPC153631
Remote Similarity	0.6373	NPC299582
Remote Similarity	0.6372	NPC476651
Remote Similarity	0.6372	NPC14390
Remote Similarity	0.636	NPC321166
Remote Similarity	0.636	NPC217903
Remote Similarity	0.6351	NPC270301
Remote Similarity	0.6349	NPC266425
Remote Similarity	0.6343	NPC1820
Remote Similarity	0.6336	NPC170101
Remote Similarity	0.6329	NPC471604
Remote Similarity	0.6323	NPC41216
Remote Similarity	0.6321	NPC99723
Remote Similarity	0.6318	NPC112937
Remote Similarity	0.6318	NPC71124
Remote Similarity	0.6316	NPC67978
Remote Similarity	0.6316	NPC227683
Remote Similarity	0.6316	NPC303581
Remote Similarity	0.6313	NPC470019
Remote Similarity	0.6311	NPC222561
Remote Similarity	0.6311	NPC257266
Remote Similarity	0.6311	NPC212123
Remote Similarity	0.6305	NPC93653
Remote Similarity	0.6304	NPC38964
Remote Similarity	0.6304	NPC470001
Remote Similarity	0.6304	NPC478048
Remote Similarity	0.6304	NPC470002
Remote Similarity	0.6303	NPC5167
Remote Similarity	0.6302	NPC471316
Remote Similarity	0.6302	NPC163029
Remote Similarity	0.63	NPC470020
Remote Similarity	0.6296	NPC469437
Remote Similarity	0.6296	NPC116701
Remote Similarity	0.6295	NPC473422
Remote Similarity	0.6292	NPC39370
Remote Similarity	0.6283	NPC257728
Remote Similarity	0.6277	NPC478047
Remote Similarity	0.6277	NPC180210
Remote Similarity	0.6277	NPC478046
Remote Similarity	0.6277	NPC321226
Remote Similarity	0.6277	NPC246658
Remote Similarity	0.6277	NPC328856
Remote Similarity	0.6277	NPC314914
Remote Similarity	0.6276	NPC473186
Remote Similarity	0.6273	NPC470021
Remote Similarity	0.6261	NPC298449
Remote Similarity	0.6256	NPC308267
Remote Similarity	0.6256	NPC133817
Remote Similarity	0.6256	NPC153365
Remote Similarity	0.6256	NPC476443
Remote Similarity	0.6256	NPC198401
Remote Similarity	0.6255	NPC49583
Remote Similarity	0.625	NPC316368
Remote Similarity	0.625	NPC284236
Remote Similarity	0.625	NPC82056
Remote Similarity	0.625	NPC473460
Remote Similarity	0.625	NPC207971
Remote Similarity	0.6245	NPC38237
Remote Similarity	0.6239	NPC198503
Remote Similarity	0.6239	NPC16249
Remote Similarity	0.6233	NPC471489
Remote Similarity	0.6231	NPC144691
Remote Similarity	0.6222	NPC268077
Remote Similarity	0.6221	NPC174629
Remote Similarity	0.6221	NPC45389
Remote Similarity	0.6221	NPC283207
Remote Similarity	0.6221	NPC223384
Remote Similarity	0.6218	NPC471762
Remote Similarity	0.6216	NPC241263
Remote Similarity	0.6213	NPC210434
Remote Similarity	0.6211	NPC330683
Remote Similarity	0.6211	NPC329567
Remote Similarity	0.6211	NPC90185
Remote Similarity	0.6211	NPC11173
Remote Similarity	0.621	NPC254957
Remote Similarity	0.6206	NPC129897
Remote Similarity	0.6205	NPC288759
Remote Similarity	0.6204	NPC232872
Remote Similarity	0.6203	NPC470018
Remote Similarity	0.6201	NPC218303
Remote Similarity	0.6197	NPC309692
Remote Similarity	0.6193	NPC28510
Remote Similarity	0.619	NPC318068
Remote Similarity	0.619	NPC164608
Remote Similarity	0.619	NPC176113
Remote Similarity	0.6176	NPC13249
Remote Similarity	0.6175	NPC244543
Remote Similarity	0.6172	NPC284842
Remote Similarity	0.617	NPC121069
Remote Similarity	0.6168	NPC27887
Remote Similarity	0.6164	NPC204970
Remote Similarity	0.6164	NPC206109
Remote Similarity	0.6164	NPC114039
Remote Similarity	0.6162	NPC9373
Remote Similarity	0.6161	NPC129578
Remote Similarity	0.6159	NPC9482
Remote Similarity	0.6157	NPC124086
Remote Similarity	0.6157	NPC150308
Remote Similarity	0.6157	NPC116007
Remote Similarity	0.6154	NPC219397
Remote Similarity	0.6154	NPC153923
Remote Similarity	0.6154	NPC208522
Remote Similarity	0.6154	NPC37957
Remote Similarity	0.6154	NPC477258
Remote Similarity	0.6151	NPC315914
Remote Similarity	0.6151	NPC194740
Remote Similarity	0.615	NPC301292
Remote Similarity	0.615	NPC222524
Remote Similarity	0.615	NPC313112
Remote Similarity	0.6147	NPC474904
Remote Similarity	0.6143	NPC207239
Remote Similarity	0.6143	NPC86469
Remote Similarity	0.6141	NPC49547
Remote Similarity	0.614	NPC179704
Remote Similarity	0.6137	NPC313327
Remote Similarity	0.6136	NPC471825
Remote Similarity	0.6132	NPC315631
Remote Similarity	0.6132	NPC127082
Remote Similarity	0.6132	NPC285941
Remote Similarity	0.613	NPC471532
Remote Similarity	0.6129	NPC255253
Remote Similarity	0.6128	NPC150239
Remote Similarity	0.6126	NPC163867
Remote Similarity	0.6125	NPC24019
Remote Similarity	0.6125	NPC278525
Remote Similarity	0.6121	NPC288305
Remote Similarity	0.6121	NPC73555
Remote Similarity	0.6121	NPC121400
Remote Similarity	0.6119	NPC219162
Remote Similarity	0.6119	NPC22476
Remote Similarity	0.6116	NPC22481
Remote Similarity	0.6114	NPC471561
Remote Similarity	0.6109	NPC74575
Remote Similarity	0.6109	NPC157931
Remote Similarity	0.6106	NPC233650
Remote Similarity	0.6103	NPC474041
Remote Similarity	0.6102	NPC280799
Remote Similarity	0.6101	NPC169387
Remote Similarity	0.6101	NPC477259
Remote Similarity	0.61	NPC223873
Remote Similarity	0.6099	NPC73020
Remote Similarity	0.6099	NPC46744
Remote Similarity	0.6099	NPC14622
Remote Similarity	0.6099	NPC83019
Remote Similarity	0.6099	NPC124302
Remote Similarity	0.6099	NPC215098
Remote Similarity	0.6099	NPC70290
Remote Similarity	0.6095	NPC85482
Remote Similarity	0.6092	NPC115588
Remote Similarity	0.6091	NPC226708
Remote Similarity	0.6089	NPC478189
Remote Similarity	0.6089	NPC135325
Remote Similarity	0.6089	NPC272194
Remote Similarity	0.6087	NPC246214
Remote Similarity	0.6083	NPC66777
Remote Similarity	0.6083	NPC276674
Remote Similarity	0.6083	NPC33902
Remote Similarity	0.6082	NPC131486
Remote Similarity	0.6078	NPC324361
Remote Similarity	0.6078	NPC236668
Remote Similarity	0.6077	NPC471651
Remote Similarity	0.6077	NPC134858
Remote Similarity	0.6077	NPC469505
Remote Similarity	0.6075	NPC283810
Remote Similarity	0.6075	NPC32064
Remote Similarity	0.6075	NPC287588
Remote Similarity	0.6073	NPC474059
Remote Similarity	0.607	NPC51641
Remote Similarity	0.607	NPC210826
Remote Similarity	0.607	NPC285192
Remote Similarity	0.607	NPC300267
Remote Similarity	0.6066	NPC473187
Remote Similarity	0.6066	NPC108342

Drug Structure

NPD7391 OpenBabel08211712022D 39 43 0 0 0 0 0 0 0 0999 V2000 -3.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 2.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 1.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2738 -3.0485 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9680 -2.6884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4817 -4.0267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1759 -3.6666 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -2.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9706 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9781 0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 0.5055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 -2.3794 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4328 -4.3357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1667 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -0.6581 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -2.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 -0.9945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9781 0.2079 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 -0.8090 -1.4013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4347 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -1.4945 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6407 -5.3138 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.0327 -2.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -2.9945 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3007 0.0055 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5686 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8366 -0.9945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 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 1.8366 -2.9945 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 2 0 0 0 0 5 19 2 0 0 0 0 6 19 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 20 2 0 0 0 0 9 11 2 0 0 0 0 9 20 1 0 0 0 0 10 21 2 0 0 0 0 11 21 1 0 0 0 0 12 26 1 0 0 0 0 13 18 2 0 0 0 0 13 23 1 0 0 0 0 14 22 2 0 0 0 0 14 24 1 0 0 0 0 15 22 1 0 0 0 0 15 25 2 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 27 1 0 0 0 0 17 36 1 0 0 0 0 20 28 1 0 0 0 0 21 31 1 0 0 0 0 22 32 1 0 0 0 0 23 26 2 0 0 0 0 23 28 1 0 0 0 0 24 29 2 0 0 0 0 24 33 1 0 0 0 0 25 29 1 0 0 0 0 25 34 1 0 0 0 0 26 38 1 0 0 0 0 27 28 2 0 0 0 0 27 38 1 0 0 0 0 29 35 1 0 0 0 0 30 35 2 3 0 0 0 30 36 1 0 0 0 0 30 37 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012984
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	534.13
ALogP	2.62
MLogP	3.88
XLogP	10.772
HDA	3
HBD	1
Rotatable Bonds	13
TPSA	48.97
RO5 Violation	1