NPASS drugs

Drug Information

Drug ID:	NPD7866
Drug Name:
Molecular Formula:	C34H34N4O4
Canonical SMILES:	C=Cc1c2/C=C/3N=C(C(=C3C)CCC(=O)O)/C=C/3N=C(C=c4[n-]/c(=Cc(c1C)[nH]2)/c(C=C)c4C)C(=C3CCC(=O)[O-])C
Standard InCHI:	InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16H,1-2,9-12H2,3-6H3,(H4,35,36,37,38,39,40,41,42)/p-2/b25-13?,26-13-,27-14?,28-15-,29-14-,30-15?,31-16-,32-16?
Standard InCHIKey:	PRFMATRBBQRQBM-ZUXVXFAZSA-L
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7866

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	191
0.1-0.2	1506
0.2-0.3	9803
0.3-0.4	14949
0.4-0.5	2003
0.5-0.6	1803
0.6-0.7	602
0.7-0.8	29
0.8-0.85	0
0.85-0.9	4
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
High Similarity	0.8704	NPC326479
High Similarity	0.865	NPC46359
High Similarity	0.8634	NPC26491
High Similarity	0.8545	NPC287795
Intermediate Similarity	0.7967	NPC195457
Intermediate Similarity	0.7604	NPC187255
Intermediate Similarity	0.7448	NPC257175
Intermediate Similarity	0.7411	NPC85702
Intermediate Similarity	0.7374	NPC219336
Intermediate Similarity	0.7318	NPC15573
Intermediate Similarity	0.7318	NPC183662
Intermediate Similarity	0.7318	NPC217372
Intermediate Similarity	0.7273	NPC78020
Intermediate Similarity	0.7263	NPC267885
Intermediate Similarity	0.7259	NPC473493
Intermediate Similarity	0.7243	NPC175474
Intermediate Similarity	0.7228	NPC235684
Intermediate Similarity	0.7222	NPC111275
Intermediate Similarity	0.7207	NPC203468
Intermediate Similarity	0.7207	NPC110500
Intermediate Similarity	0.7207	NPC149155
Intermediate Similarity	0.7182	NPC283219
Intermediate Similarity	0.7182	NPC126709
Intermediate Similarity	0.7182	NPC248041
Intermediate Similarity	0.7151	NPC321708
Intermediate Similarity	0.7143	NPC469896
Intermediate Similarity	0.7088	NPC55772
Intermediate Similarity	0.7049	NPC91179
Intermediate Similarity	0.7043	NPC62749
Intermediate Similarity	0.7033	NPC84827
Intermediate Similarity	0.7033	NPC14113
Intermediate Similarity	0.7033	NPC145885
Intermediate Similarity	0.7011	NPC285469
Remote Similarity	0.6995	NPC213468
Remote Similarity	0.6986	NPC268676
Remote Similarity	0.6986	NPC27324
Remote Similarity	0.6968	NPC63199
Remote Similarity	0.6968	NPC111602
Remote Similarity	0.6968	NPC196251
Remote Similarity	0.6968	NPC102338
Remote Similarity	0.6943	NPC52557
Remote Similarity	0.6935	NPC469743
Remote Similarity	0.6927	NPC160105
Remote Similarity	0.6904	NPC473376
Remote Similarity	0.6888	NPC137589
Remote Similarity	0.6888	NPC476874
Remote Similarity	0.6875	NPC474121
Remote Similarity	0.6872	NPC81654
Remote Similarity	0.6872	NPC313985
Remote Similarity	0.6872	NPC49196
Remote Similarity	0.6872	NPC79129
Remote Similarity	0.6872	NPC249150
Remote Similarity	0.6872	NPC195461
Remote Similarity	0.6868	NPC314603
Remote Similarity	0.6862	NPC315555
Remote Similarity	0.6857	NPC80597
Remote Similarity	0.6857	NPC70922
Remote Similarity	0.6857	NPC211572
Remote Similarity	0.6857	NPC212376
Remote Similarity	0.6857	NPC75540
Remote Similarity	0.6856	NPC171317
Remote Similarity	0.6856	NPC131887
Remote Similarity	0.6856	NPC50503
Remote Similarity	0.6854	NPC16667
Remote Similarity	0.6854	NPC475619
Remote Similarity	0.685	NPC478158
Remote Similarity	0.6842	NPC314333
Remote Similarity	0.6842	NPC329858
Remote Similarity	0.6828	NPC71037
Remote Similarity	0.6818	NPC475847
Remote Similarity	0.6818	NPC185742
Remote Similarity	0.6804	NPC141454
Remote Similarity	0.68	NPC25008
Remote Similarity	0.68	NPC469760
Remote Similarity	0.68	NPC469765
Remote Similarity	0.68	NPC259644
Remote Similarity	0.68	NPC469786
Remote Similarity	0.68	NPC469763
Remote Similarity	0.68	NPC73952
Remote Similarity	0.6791	NPC117027
Remote Similarity	0.6789	NPC213629
Remote Similarity	0.6788	NPC19692
Remote Similarity	0.6788	NPC195239
Remote Similarity	0.6788	NPC157828
Remote Similarity	0.6788	NPC220151
Remote Similarity	0.6772	NPC160381
Remote Similarity	0.6769	NPC306376
Remote Similarity	0.6769	NPC67288
Remote Similarity	0.6761	NPC207726
Remote Similarity	0.6758	NPC280548
Remote Similarity	0.6753	NPC11445
Remote Similarity	0.675	NPC54420
Remote Similarity	0.6742	NPC67056
Remote Similarity	0.6737	NPC472323
Remote Similarity	0.6736	NPC472295
Remote Similarity	0.6736	NPC472210
Remote Similarity	0.6736	NPC269886
Remote Similarity	0.6736	NPC247735
Remote Similarity	0.6736	NPC81802
Remote Similarity	0.6735	NPC241024
Remote Similarity	0.6735	NPC293917
Remote Similarity	0.673	NPC469720
Remote Similarity	0.6722	NPC476118
Remote Similarity	0.6718	NPC262898
Remote Similarity	0.6718	NPC227582
Remote Similarity	0.6717	NPC476073
Remote Similarity	0.6702	NPC473666
Remote Similarity	0.6701	NPC252338
Remote Similarity	0.6685	NPC469762
Remote Similarity	0.6684	NPC55493
Remote Similarity	0.6683	NPC478157
Remote Similarity	0.6683	NPC162860
Remote Similarity	0.6667	NPC83111
Remote Similarity	0.6667	NPC477065
Remote Similarity	0.6667	NPC472112
Remote Similarity	0.6667	NPC179701
Remote Similarity	0.6649	NPC17059
Remote Similarity	0.6648	NPC474561
Remote Similarity	0.6648	NPC49954
Remote Similarity	0.6634	NPC54744
Remote Similarity	0.6633	NPC162730
Remote Similarity	0.6633	NPC474116
Remote Similarity	0.6633	NPC193761
Remote Similarity	0.6633	NPC469736
Remote Similarity	0.6632	NPC280290
Remote Similarity	0.663	NPC271797
Remote Similarity	0.663	NPC6982
Remote Similarity	0.663	NPC21174
Remote Similarity	0.663	NPC311276
Remote Similarity	0.6629	NPC469785
Remote Similarity	0.6618	NPC82370
Remote Similarity	0.6616	NPC128265
Remote Similarity	0.6616	NPC312870
Remote Similarity	0.6616	NPC199851
Remote Similarity	0.6616	NPC254240
Remote Similarity	0.6616	NPC294909
Remote Similarity	0.6615	NPC276517
Remote Similarity	0.6601	NPC271862
Remote Similarity	0.66	NPC165599
Remote Similarity	0.66	NPC476098
Remote Similarity	0.6598	NPC472113
Remote Similarity	0.6598	NPC472292
Remote Similarity	0.6597	NPC94752
Remote Similarity	0.6597	NPC99428
Remote Similarity	0.6596	NPC15840
Remote Similarity	0.6595	NPC161861
Remote Similarity	0.6593	NPC470508
Remote Similarity	0.659	NPC242556
Remote Similarity	0.6585	NPC75634
Remote Similarity	0.6582	NPC472293
Remote Similarity	0.6579	NPC228835
Remote Similarity	0.6579	NPC472119
Remote Similarity	0.6575	NPC214106
Remote Similarity	0.6575	NPC282231
Remote Similarity	0.657	NPC58268
Remote Similarity	0.657	NPC114033
Remote Similarity	0.657	NPC129412
Remote Similarity	0.657	NPC101130
Remote Similarity	0.657	NPC74969
Remote Similarity	0.6569	NPC234999
Remote Similarity	0.6564	NPC88315
Remote Similarity	0.6561	NPC233936
Remote Similarity	0.6561	NPC113626
Remote Similarity	0.6559	NPC329688
Remote Similarity	0.6559	NPC189812
Remote Similarity	0.6548	NPC272483
Remote Similarity	0.6546	NPC243716
Remote Similarity	0.6543	NPC248462
Remote Similarity	0.6536	NPC141353
Remote Similarity	0.6534	NPC37548
Remote Similarity	0.6533	NPC213308
Remote Similarity	0.6533	NPC214428
Remote Similarity	0.6531	NPC85066
Remote Similarity	0.6531	NPC202812
Remote Similarity	0.6531	NPC181502
Remote Similarity	0.6528	NPC221873
Remote Similarity	0.6526	NPC469358
Remote Similarity	0.6526	NPC143533
Remote Similarity	0.6522	NPC317430
Remote Similarity	0.6522	NPC63751
Remote Similarity	0.652	NPC223791
Remote Similarity	0.652	NPC107077
Remote Similarity	0.652	NPC284102
Remote Similarity	0.6519	NPC279918
Remote Similarity	0.6517	NPC98715
Remote Similarity	0.6515	NPC473640
Remote Similarity	0.6513	NPC67551
Remote Similarity	0.6507	NPC281049
Remote Similarity	0.6507	NPC477714
Remote Similarity	0.6507	NPC82070
Remote Similarity	0.6505	NPC475778
Remote Similarity	0.6505	NPC472123
Remote Similarity	0.6505	NPC87856
Remote Similarity	0.6505	NPC151976
Remote Similarity	0.6502	NPC225821
Remote Similarity	0.6502	NPC46225
Remote Similarity	0.6502	NPC244741
Remote Similarity	0.65	NPC300183
Remote Similarity	0.65	NPC475506
Remote Similarity	0.6497	NPC245916

Drug Structure

NPD7866 OpenBabel08211712032D 44 48 0 0 0 0 0 0 0 0999 V2000 4.3256 -2.1063 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3463 -3.6267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1338 -0.2107 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0273 -3.4183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5966 2.4491 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -0.3119 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6419 -1.8234 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5849 -2.9267 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9536 2.8279 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6887 1.3004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 3.4207 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3980 1.5101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6674 0.7157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9537 -1.9519 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.2385 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 1.4292 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3827 -0.5219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7160 -2.6672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 1.9537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4292 -0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1913 -1.2366 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 -2.4761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2371 2.1446 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.7139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6680 -0.1095 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9525 1.1285 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -1.9525 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7145 -0.4130 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3661 -1.2372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 -1.6509 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8247 1.4298 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 4.1005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5710 2.2291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9531 -0.5227 0.0000 N 0 5 0 0 0 0 0 0 0 0 0 0 0.7155 -1.2380 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 0.7153 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5473 4.6932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 4.1876 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -2.0349 2.7385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2803 2.4388 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -0.4751 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4534 3.1578 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 8 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 6 20 1 0 0 0 0 7 21 1 0 0 0 0 8 22 1 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 13 25 2 3 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 29 2 0 0 0 0 15 28 2 0 0 0 0 15 30 1 0 0 0 0 16 31 2 0 0 0 0 16 32 1 0 0 0 0 17 21 2 0 0 0 0 17 25 1 0 0 0 0 18 22 1 0 0 0 0 18 27 2 0 0 0 0 19 23 2 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 30 2 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 35 1 0 0 0 0 26 37 2 0 0 0 0 27 36 1 0 0 0 0 28 38 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 31 37 1 0 0 0 0 32 38 2 0 0 0 0 33 39 2 0 0 0 0 33 40 1 0 0 0 0 34 41 2 0 0 0 0 34 42 1 0 0 0 0 36 43 1 0 0 0 0 42 44 1 0 0 0 0 M CHG 2 35 -1 40 -1 M END $$$$

External Identifiers

TTD	DIB015087
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	560.24
ALogP	2.1396
MLogP	4.32
XLogP	2.124
HDA	8
HBD	2
Rotatable Bonds	14
TPSA	114.18
RO5 Violation	0