NPASS drugs

Drug Information

Drug ID:	NPD1839
Drug Name:	Neu-2000
Molecular Formula:	C15H8F7NO3
Canonical SMILES:	Fc1c(CNc2ccc(c(c2)C(=O)O)O)c(F)c(c(c1F)C(F)(F)F)F
Standard InCHI:	InChI=1S/C15H8F7NO3/c16-10-7(11(17)13(19)9(12(10)18)15(20,21)22)4-23-5-1-2-8(24)6(3-5)14(25)26/h1-3,23-24H,4H2,(H,25,26)
Standard InCHIKey:	HABROHXUHNHQMY-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1839

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	223
0.1-0.2	1680
0.2-0.3	7200
0.3-0.4	5049
0.4-0.5	9663
0.5-0.6	6707
0.6-0.7	348
0.7-0.8	14
0.8-0.85	4
0.85-0.9	1
0.9-0.95	1
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	0.9006	NPC471778
High Similarity	0.8696	NPC199737
Intermediate Similarity	0.8383	NPC112336
Intermediate Similarity	0.8383	NPC474814
Intermediate Similarity	0.8366	NPC316574
Intermediate Similarity	0.805	NPC323798
Intermediate Similarity	0.7917	NPC475983
Intermediate Similarity	0.7911	NPC181526
Intermediate Similarity	0.7485	NPC301702
Intermediate Similarity	0.743	NPC474815
Intermediate Similarity	0.7375	NPC253476
Intermediate Similarity	0.7356	NPC204867
Intermediate Similarity	0.7317	NPC43477
Intermediate Similarity	0.7256	NPC314252
Intermediate Similarity	0.7247	NPC469671
Intermediate Similarity	0.7247	NPC126676
Intermediate Similarity	0.719	NPC229353
Intermediate Similarity	0.7176	NPC144691
Intermediate Similarity	0.7104	NPC298320
Intermediate Similarity	0.7101	NPC146370
Remote Similarity	0.6975	NPC314098
Remote Similarity	0.6964	NPC13696
Remote Similarity	0.6946	NPC242933
Remote Similarity	0.6909	NPC173295
Remote Similarity	0.6895	NPC474059
Remote Similarity	0.6883	NPC222982
Remote Similarity	0.6872	NPC139506
Remote Similarity	0.6872	NPC317727
Remote Similarity	0.6872	NPC292143
Remote Similarity	0.6796	NPC182131
Remote Similarity	0.6786	NPC238412
Remote Similarity	0.6782	NPC241392
Remote Similarity	0.676	NPC93653
Remote Similarity	0.6755	NPC470317
Remote Similarity	0.6736	NPC114039
Remote Similarity	0.6736	NPC206109
Remote Similarity	0.6684	NPC132751
Remote Similarity	0.6667	NPC472241
Remote Similarity	0.6667	NPC27904
Remote Similarity	0.6667	NPC150323
Remote Similarity	0.6667	NPC471743
Remote Similarity	0.6667	NPC130931
Remote Similarity	0.6649	NPC150308
Remote Similarity	0.6647	NPC47986
Remote Similarity	0.6632	NPC5630
Remote Similarity	0.6629	NPC300596
Remote Similarity	0.6629	NPC237649
Remote Similarity	0.6627	NPC43218
Remote Similarity	0.6614	NPC288305
Remote Similarity	0.66	NPC288759
Remote Similarity	0.6599	NPC316282
Remote Similarity	0.6571	NPC315829
Remote Similarity	0.6562	NPC288854
Remote Similarity	0.6562	NPC233282
Remote Similarity	0.656	NPC313720
Remote Similarity	0.656	NPC17160
Remote Similarity	0.6552	NPC472242
Remote Similarity	0.655	NPC204156
Remote Similarity	0.6546	NPC313293
Remote Similarity	0.6545	NPC471742
Remote Similarity	0.6536	NPC100551
Remote Similarity	0.6524	NPC303225
Remote Similarity	0.6513	NPC70340
Remote Similarity	0.6509	NPC470441
Remote Similarity	0.6506	NPC194562
Remote Similarity	0.6486	NPC470971
Remote Similarity	0.6465	NPC170333
Remote Similarity	0.6463	NPC205946
Remote Similarity	0.6463	NPC236189
Remote Similarity	0.6459	NPC3207
Remote Similarity	0.6455	NPC9475
Remote Similarity	0.6453	NPC472243
Remote Similarity	0.6453	NPC238108
Remote Similarity	0.6453	NPC301292
Remote Similarity	0.6453	NPC133156
Remote Similarity	0.6453	NPC313112
Remote Similarity	0.6447	NPC45850
Remote Similarity	0.6436	NPC15987
Remote Similarity	0.6433	NPC159722
Remote Similarity	0.6433	NPC211421
Remote Similarity	0.6432	NPC90229
Remote Similarity	0.6429	NPC1820
Remote Similarity	0.6425	NPC220241
Remote Similarity	0.6425	NPC295479
Remote Similarity	0.6418	NPC213308
Remote Similarity	0.6417	NPC318183
Remote Similarity	0.6417	NPC292265
Remote Similarity	0.6415	NPC128825
Remote Similarity	0.6415	NPC106551
Remote Similarity	0.6415	NPC281686
Remote Similarity	0.6415	NPC188867
Remote Similarity	0.6414	NPC276517
Remote Similarity	0.6413	NPC189116
Remote Similarity	0.639	NPC478075
Remote Similarity	0.639	NPC198160
Remote Similarity	0.6386	NPC232600
Remote Similarity	0.6382	NPC303214
Remote Similarity	0.638	NPC198336
Remote Similarity	0.6377	NPC309845
Remote Similarity	0.6369	NPC314223
Remote Similarity	0.6364	NPC470343
Remote Similarity	0.6364	NPC472244
Remote Similarity	0.6359	NPC207873
Remote Similarity	0.6359	NPC100573
Remote Similarity	0.6346	NPC9894
Remote Similarity	0.6345	NPC203628
Remote Similarity	0.6344	NPC471652
Remote Similarity	0.6341	NPC283514
Remote Similarity	0.6341	NPC244351
Remote Similarity	0.634	NPC477391
Remote Similarity	0.6335	NPC94637
Remote Similarity	0.6333	NPC298449
Remote Similarity	0.6332	NPC469815
Remote Similarity	0.6332	NPC469816
Remote Similarity	0.6331	NPC31539
Remote Similarity	0.6327	NPC18890
Remote Similarity	0.6325	NPC4164
Remote Similarity	0.6325	NPC322433
Remote Similarity	0.6311	NPC270918
Remote Similarity	0.631	NPC325651
Remote Similarity	0.6308	NPC194040
Remote Similarity	0.6307	NPC297322
Remote Similarity	0.6303	NPC226794
Remote Similarity	0.6302	NPC283810
Remote Similarity	0.6301	NPC319645
Remote Similarity	0.6301	NPC315224
Remote Similarity	0.63	NPC125924
Remote Similarity	0.6296	NPC90522
Remote Similarity	0.6296	NPC239697
Remote Similarity	0.6296	NPC73280
Remote Similarity	0.6296	NPC328459
Remote Similarity	0.6292	NPC2672
Remote Similarity	0.6291	NPC74360
Remote Similarity	0.629	NPC299582
Remote Similarity	0.6287	NPC58827
Remote Similarity	0.6287	NPC307437
Remote Similarity	0.6287	NPC280714
Remote Similarity	0.6287	NPC305717
Remote Similarity	0.6287	NPC72473
Remote Similarity	0.6287	NPC241263
Remote Similarity	0.6284	NPC469428
Remote Similarity	0.628	NPC210828
Remote Similarity	0.628	NPC86834
Remote Similarity	0.628	NPC171787
Remote Similarity	0.6279	NPC251071
Remote Similarity	0.6273	NPC125252
Remote Similarity	0.6263	NPC95412
Remote Similarity	0.6263	NPC92803
Remote Similarity	0.6263	NPC470548
Remote Similarity	0.6262	NPC174760
Remote Similarity	0.6258	NPC72977
Remote Similarity	0.6258	NPC141523
Remote Similarity	0.6257	NPC91615
Remote Similarity	0.6256	NPC45459
Remote Similarity	0.6256	NPC315491
Remote Similarity	0.625	NPC122235
Remote Similarity	0.625	NPC160179
Remote Similarity	0.6244	NPC182853
Remote Similarity	0.6244	NPC476098
Remote Similarity	0.6243	NPC83241
Remote Similarity	0.6238	NPC116178
Remote Similarity	0.6238	NPC219087
Remote Similarity	0.6236	NPC17760
Remote Similarity	0.6236	NPC478039
Remote Similarity	0.6236	NPC259678
Remote Similarity	0.6232	NPC193238
Remote Similarity	0.6226	NPC223004
Remote Similarity	0.622	NPC297186
Remote Similarity	0.622	NPC25961
Remote Similarity	0.6218	NPC70092
Remote Similarity	0.6218	NPC224584
Remote Similarity	0.6213	NPC95537
Remote Similarity	0.6211	NPC312800
Remote Similarity	0.6209	NPC321166
Remote Similarity	0.6209	NPC217903
Remote Similarity	0.6207	NPC107828
Remote Similarity	0.6207	NPC181527
Remote Similarity	0.6207	NPC90358
Remote Similarity	0.6205	NPC192533
Remote Similarity	0.6204	NPC478141
Remote Similarity	0.6202	NPC90185
Remote Similarity	0.6198	NPC219848
Remote Similarity	0.6198	NPC315631
Remote Similarity	0.6196	NPC233165
Remote Similarity	0.6196	NPC195262
Remote Similarity	0.6196	NPC188814
Remote Similarity	0.6196	NPC184579
Remote Similarity	0.6193	NPC278434
Remote Similarity	0.619	NPC23294
Remote Similarity	0.6188	NPC264400
Remote Similarity	0.6186	NPC276657
Remote Similarity	0.6182	NPC143427
Remote Similarity	0.6182	NPC73532
Remote Similarity	0.6182	NPC19174
Remote Similarity	0.6182	NPC156139
Remote Similarity	0.6182	NPC267552
Remote Similarity	0.6182	NPC115159
Remote Similarity	0.6182	NPC45438
Remote Similarity	0.6182	NPC27581
Remote Similarity	0.6182	NPC268534

Drug Structure

NPD1839 OpenBabel08211701082D 29 30 0 0 0 0 0 0 0 0999 V2000 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -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 5.1962 -3.0000 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 -2.0000 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 -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 6.0622 -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 0.0000 -3.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 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 -0.0000 1.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7321 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -0.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 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 6.0622 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 5 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 23 1 0 0 0 0 5 23 1 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 25 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 22 1 0 0 0 0 23 27 1 0 0 0 0 24 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008480
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.04
ALogP	1.908
MLogP	1.9
XLogP	4.638
HDA	3
HBD	3
Rotatable Bonds	14
TPSA	69.56
RO5 Violation	0