NPASS drugs

Drug Information

Drug ID:	NPD5637
Drug Name:	AN-10
Molecular Formula:	C23H28N2O5
Canonical SMILES:	CCCCCCCCCC(=O)c1ccc(c(c1)C(=O)Nc1ccc(cc1)N(=O)=O)O
Standard InCHI:	InChI=1S/C23H28N2O5/c1-2-3-4-5-6-7-8-9-21(26)17-10-15-22(27)20(16-17)23(28)24-18-11-13-19(14-12-18)25(29)30/h10-16,27H,2-9H2,1H3,(H,24,28)
Standard InCHIKey:	LHFJXVHGDFPEOY-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5637

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	250
0.1-0.2	1470
0.2-0.3	5765
0.3-0.4	6601
0.4-0.5	7564
0.5-0.6	8296
0.6-0.7	929
0.7-0.8	15
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	0.7318	NPC204867
Intermediate Similarity	0.7263	NPC199737
Intermediate Similarity	0.7258	NPC298320
Intermediate Similarity	0.7253	NPC471778
Intermediate Similarity	0.7241	NPC144691
Intermediate Similarity	0.7172	NPC288759
Intermediate Similarity	0.71	NPC301292
Intermediate Similarity	0.71	NPC313112
Intermediate Similarity	0.7081	NPC73280
Intermediate Similarity	0.7041	NPC170333
Intermediate Similarity	0.7027	NPC474814
Intermediate Similarity	0.7027	NPC126676
Intermediate Similarity	0.7027	NPC469671
Intermediate Similarity	0.7027	NPC112336
Intermediate Similarity	0.7011	NPC472242
Remote Similarity	0.6971	NPC146370
Remote Similarity	0.694	NPC139506
Remote Similarity	0.694	NPC292143
Remote Similarity	0.6935	NPC241263
Remote Similarity	0.6931	NPC474815
Remote Similarity	0.6915	NPC15987
Remote Similarity	0.6901	NPC236795
Remote Similarity	0.6891	NPC150308
Remote Similarity	0.6888	NPC206109
Remote Similarity	0.6888	NPC114039
Remote Similarity	0.6875	NPC298449
Remote Similarity	0.6847	NPC133156
Remote Similarity	0.6845	NPC474366
Remote Similarity	0.6839	NPC301702
Remote Similarity	0.6839	NPC472241
Remote Similarity	0.6829	NPC90185
Remote Similarity	0.6823	NPC470317
Remote Similarity	0.6821	NPC242933
Remote Similarity	0.6812	NPC23294
Remote Similarity	0.6802	NPC316574
Remote Similarity	0.678	NPC198160
Remote Similarity	0.6763	NPC303951
Remote Similarity	0.6761	NPC323798
Remote Similarity	0.6736	NPC471785
Remote Similarity	0.6731	NPC218303
Remote Similarity	0.6726	NPC266689
Remote Similarity	0.6726	NPC30501
Remote Similarity	0.6726	NPC105157
Remote Similarity	0.6726	NPC103356
Remote Similarity	0.6726	NPC23126
Remote Similarity	0.6726	NPC162612
Remote Similarity	0.6726	NPC72158
Remote Similarity	0.6726	NPC98254
Remote Similarity	0.6726	NPC190043
Remote Similarity	0.6726	NPC169250
Remote Similarity	0.6726	NPC100067
Remote Similarity	0.6724	NPC472243
Remote Similarity	0.6714	NPC176113
Remote Similarity	0.6705	NPC159722
Remote Similarity	0.6702	NPC314693
Remote Similarity	0.6701	NPC313293
Remote Similarity	0.6699	NPC212123
Remote Similarity	0.6699	NPC116178
Remote Similarity	0.6699	NPC222561
Remote Similarity	0.6686	NPC473017
Remote Similarity	0.6686	NPC221777
Remote Similarity	0.6686	NPC21305
Remote Similarity	0.6684	NPC288305
Remote Similarity	0.6683	NPC317727
Remote Similarity	0.6667	NPC321166
Remote Similarity	0.6667	NPC210828
Remote Similarity	0.6667	NPC473751
Remote Similarity	0.6667	NPC1820
Remote Similarity	0.6667	NPC267846
Remote Similarity	0.6667	NPC217903
Remote Similarity	0.6667	NPC86834
Remote Similarity	0.6667	NPC62952
Remote Similarity	0.6649	NPC475607
Remote Similarity	0.6648	NPC13696
Remote Similarity	0.6647	NPC474998
Remote Similarity	0.6634	NPC234933
Remote Similarity	0.6631	NPC299582
Remote Similarity	0.6629	NPC204156
Remote Similarity	0.6629	NPC181526
Remote Similarity	0.6629	NPC238108
Remote Similarity	0.6629	NPC314252
Remote Similarity	0.6628	NPC253476
Remote Similarity	0.6627	NPC116513
Remote Similarity	0.6617	NPC303214
Remote Similarity	0.6615	NPC474081
Remote Similarity	0.6611	NPC300596
Remote Similarity	0.6611	NPC237649
Remote Similarity	0.6598	NPC327005
Remote Similarity	0.6597	NPC475594
Remote Similarity	0.6596	NPC471652
Remote Similarity	0.6582	NPC132751
Remote Similarity	0.6571	NPC238412
Remote Similarity	0.657	NPC475042
Remote Similarity	0.657	NPC477161
Remote Similarity	0.657	NPC275504
Remote Similarity	0.6568	NPC305717
Remote Similarity	0.6566	NPC268348
Remote Similarity	0.6558	NPC150239
Remote Similarity	0.6546	NPC283810
Remote Similarity	0.6543	NPC160179
Remote Similarity	0.654	NPC305542
Remote Similarity	0.6537	NPC232600
Remote Similarity	0.6534	NPC47986
Remote Similarity	0.6526	NPC3207
Remote Similarity	0.6522	NPC242136
Remote Similarity	0.6514	NPC122886
Remote Similarity	0.6509	NPC314278
Remote Similarity	0.6509	NPC30749
Remote Similarity	0.6507	NPC100573
Remote Similarity	0.6507	NPC207873
Remote Similarity	0.65	NPC203628
Remote Similarity	0.6498	NPC251071
Remote Similarity	0.6497	NPC43477
Remote Similarity	0.6495	NPC474041
Remote Similarity	0.6495	NPC475761
Remote Similarity	0.6494	NPC40524
Remote Similarity	0.6494	NPC213485
Remote Similarity	0.6494	NPC139074
Remote Similarity	0.6493	NPC220241
Remote Similarity	0.6493	NPC295479
Remote Similarity	0.6485	NPC243626
Remote Similarity	0.6485	NPC230313
Remote Similarity	0.6474	NPC101207
Remote Similarity	0.6465	NPC247803
Remote Similarity	0.6465	NPC288854
Remote Similarity	0.6464	NPC2672
Remote Similarity	0.6457	NPC282780
Remote Similarity	0.6457	NPC166480
Remote Similarity	0.6453	NPC476119
Remote Similarity	0.6452	NPC329830
Remote Similarity	0.6448	NPC264400
Remote Similarity	0.6447	NPC471742
Remote Similarity	0.6445	NPC25961
Remote Similarity	0.6443	NPC9475
Remote Similarity	0.644	NPC473196
Remote Similarity	0.6437	NPC474473
Remote Similarity	0.6436	NPC191863
Remote Similarity	0.6436	NPC289776
Remote Similarity	0.6436	NPC475983
Remote Similarity	0.6436	NPC133470
Remote Similarity	0.6429	NPC32032
Remote Similarity	0.6429	NPC133909
Remote Similarity	0.6429	NPC91105
Remote Similarity	0.6429	NPC309765
Remote Similarity	0.6425	NPC470548
Remote Similarity	0.6424	NPC184527
Remote Similarity	0.6424	NPC249435
Remote Similarity	0.6421	NPC182131
Remote Similarity	0.642	NPC61153
Remote Similarity	0.642	NPC283590
Remote Similarity	0.642	NPC130899
Remote Similarity	0.642	NPC70859
Remote Similarity	0.642	NPC470210
Remote Similarity	0.642	NPC80035
Remote Similarity	0.6418	NPC70340
Remote Similarity	0.6417	NPC103250
Remote Similarity	0.6406	NPC174760
Remote Similarity	0.6404	NPC4214
Remote Similarity	0.6404	NPC13715
Remote Similarity	0.6402	NPC189116
Remote Similarity	0.64	NPC53896
Remote Similarity	0.6395	NPC280807
Remote Similarity	0.6395	NPC95537
Remote Similarity	0.6395	NPC472245
Remote Similarity	0.6395	NPC314431
Remote Similarity	0.6394	NPC41216
Remote Similarity	0.6392	NPC471743
Remote Similarity	0.6391	NPC472029
Remote Similarity	0.6391	NPC65761
Remote Similarity	0.639	NPC100863
Remote Similarity	0.6389	NPC190945
Remote Similarity	0.6387	NPC66490
Remote Similarity	0.6386	NPC56170
Remote Similarity	0.6384	NPC131039
Remote Similarity	0.6384	NPC264112
Remote Similarity	0.6384	NPC65005
Remote Similarity	0.6384	NPC194764
Remote Similarity	0.6383	NPC93653
Remote Similarity	0.6381	NPC308943
Remote Similarity	0.6373	NPC12890
Remote Similarity	0.6372	NPC322064
Remote Similarity	0.6369	NPC196976
Remote Similarity	0.6369	NPC73532
Remote Similarity	0.6369	NPC19174
Remote Similarity	0.6369	NPC143427
Remote Similarity	0.6369	NPC224273
Remote Similarity	0.6369	NPC303737
Remote Similarity	0.6369	NPC156139
Remote Similarity	0.6369	NPC215392
Remote Similarity	0.6369	NPC242895
Remote Similarity	0.6369	NPC45438
Remote Similarity	0.6369	NPC115159
Remote Similarity	0.6369	NPC226275
Remote Similarity	0.6369	NPC267552
Remote Similarity	0.6368	NPC474059
Remote Similarity	0.6364	NPC50924
Remote Similarity	0.6359	NPC315406
Remote Similarity	0.6358	NPC314098
Remote Similarity	0.6358	NPC120251
Remote Similarity	0.6355	NPC471825

Drug Structure

NPD5637 OpenBabel08211708292D 32 33 0 0 0 0 0 0 0 0999 V2000 0.8660 -9.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -3.5000 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 -3.4641 -2.0000 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 -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 -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 -2.0000 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 -3.5000 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 0.0000 -3.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 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 -1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 1 0 0 0 0 9 21 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 19 2 0 0 0 0 14 19 1 0 0 0 0 15 22 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 18 24 1 0 0 0 0 19 25 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 23 24 1 0 0 0 0 23 28 2 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 30 2 0 0 0 0 27 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB004533
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	412.20
ALogP	-2.6287
MLogP	3.22
XLogP	7.246
HDA	3
HBD	2
Rotatable Bonds	16
TPSA	109.54
RO5 Violation	2