NPASS drugs

Drug Information

Drug ID:	NPD7274
Drug Name:
Molecular Formula:	C29H37NO5
Canonical SMILES:	C[C@@H]1CCC[C@@H](O)/C=C/C(=O)O[C@@]23[C@@H](/C=C/C1)[C@H](O)C(=C)[C@H]([C@H]3[C@@H](N=C2O)Cc1ccccc1)C
Standard InCHI:	InChI=1S/C29H37NO5/c1-18-9-7-13-22(31)15-16-25(32)35-29-23(14-8-10-18)27(33)20(3)19(2)26(29)24(30-28(29)34)17-21-11-5-4-6-12-21/h4-6,8,11-12,14-16,18-19,22-24,26-27,31,33H,3,7,9-10,13,17H2,1-2H3,(H,30,34)/b14-8+,16-15+/t18-,19-,22-,23+,24+,26+,27-,29-/m1/s1
Standard InCHIKey:	GBOGMAARMMDZGR-TYHYBEHESA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7274

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	100
0.1-0.2	611
0.2-0.3	1294
0.3-0.4	3244
0.4-0.5	8619
0.5-0.6	14542
0.6-0.7	2288
0.7-0.8	169
0.8-0.85	6
0.85-0.9	9
0.9-0.95	1
0.95-1	7

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	1.0	NPC31171
High Similarity	1.0	NPC237240
High Similarity	0.9783	NPC201692
High Similarity	0.9638	NPC173934
High Similarity	0.9559	NPC261709
High Similarity	0.9559	NPC111586
High Similarity	0.9559	NPC108852
High Similarity	0.9184	NPC156348
High Similarity	0.8978	NPC90693
High Similarity	0.8978	NPC64897
High Similarity	0.8889	NPC295478
High Similarity	0.8714	NPC175870
High Similarity	0.8681	NPC262216
High Similarity	0.8662	NPC239770
High Similarity	0.8627	NPC15506
High Similarity	0.8603	NPC278097
High Similarity	0.8581	NPC4108
Intermediate Similarity	0.844	NPC228511
Intermediate Similarity	0.8425	NPC49565
Intermediate Similarity	0.838	NPC279045
Intermediate Similarity	0.838	NPC113325
Intermediate Similarity	0.8169	NPC42423
Intermediate Similarity	0.8025	NPC477115
Intermediate Similarity	0.7872	NPC472414
Intermediate Similarity	0.7832	NPC71271
Intermediate Similarity	0.7817	NPC470158
Intermediate Similarity	0.7817	NPC475933
Intermediate Similarity	0.7762	NPC476972
Intermediate Similarity	0.7762	NPC476971
Intermediate Similarity	0.7708	NPC58061
Intermediate Similarity	0.7703	NPC208725
Intermediate Similarity	0.7692	NPC476970
Intermediate Similarity	0.7692	NPC45821
Intermediate Similarity	0.7655	NPC93632
Intermediate Similarity	0.7622	NPC471758
Intermediate Similarity	0.7619	NPC475345
Intermediate Similarity	0.7606	NPC473870
Intermediate Similarity	0.7606	NPC473871
Intermediate Similarity	0.7574	NPC475649
Intermediate Similarity	0.7562	NPC235460
Intermediate Similarity	0.7552	NPC472373
Intermediate Similarity	0.7547	NPC217801
Intermediate Similarity	0.7535	NPC475328
Intermediate Similarity	0.7535	NPC473889
Intermediate Similarity	0.753	NPC278272
Intermediate Similarity	0.753	NPC120667
Intermediate Similarity	0.75	NPC476113
Intermediate Similarity	0.75	NPC476976
Intermediate Similarity	0.75	NPC284022
Intermediate Similarity	0.7483	NPC472415
Intermediate Similarity	0.7483	NPC12016
Intermediate Similarity	0.7482	NPC470820
Intermediate Similarity	0.7465	NPC37641
Intermediate Similarity	0.7465	NPC311175
Intermediate Similarity	0.7436	NPC94602
Intermediate Similarity	0.7432	NPC476977
Intermediate Similarity	0.7429	NPC84129
Intermediate Similarity	0.7413	NPC70973
Intermediate Similarity	0.7396	NPC203005
Intermediate Similarity	0.7386	NPC472547
Intermediate Similarity	0.7383	NPC80599
Intermediate Similarity	0.7368	NPC39549
Intermediate Similarity	0.7365	NPC183722
Intermediate Similarity	0.7358	NPC275839
Intermediate Similarity	0.7356	NPC327699
Intermediate Similarity	0.7353	NPC122926
Intermediate Similarity	0.7353	NPC113012
Intermediate Similarity	0.7347	NPC230331
Intermediate Similarity	0.7347	NPC116057
Intermediate Similarity	0.7347	NPC472413
Intermediate Similarity	0.7343	NPC473439
Intermediate Similarity	0.7343	NPC300827
Intermediate Similarity	0.731	NPC470815
Intermediate Similarity	0.7308	NPC260194
Intermediate Similarity	0.7303	NPC472545
Intermediate Similarity	0.7303	NPC472551
Intermediate Similarity	0.7273	NPC471754
Intermediate Similarity	0.7273	NPC100913
Intermediate Similarity	0.7273	NPC453583
Intermediate Similarity	0.7273	NPC473300
Intermediate Similarity	0.7273	NPC275592
Intermediate Similarity	0.7273	NPC475336
Intermediate Similarity	0.7273	NPC317882
Intermediate Similarity	0.7261	NPC313414
Intermediate Similarity	0.7261	NPC472556
Intermediate Similarity	0.726	NPC114927
Intermediate Similarity	0.726	NPC473083
Intermediate Similarity	0.7254	NPC473860
Intermediate Similarity	0.7244	NPC91703
Intermediate Similarity	0.7233	NPC470274
Intermediate Similarity	0.7232	NPC67246
Intermediate Similarity	0.7232	NPC33372
Intermediate Similarity	0.7226	NPC41481
Intermediate Similarity	0.7226	NPC118080
Intermediate Similarity	0.7226	NPC291599
Intermediate Similarity	0.7226	NPC87448
Intermediate Similarity	0.7226	NPC27377
Intermediate Similarity	0.7226	NPC97947
Intermediate Similarity	0.7226	NPC472576
Intermediate Similarity	0.7214	NPC473869
Intermediate Similarity	0.7211	NPC473111
Intermediate Similarity	0.7211	NPC473082
Intermediate Similarity	0.7211	NPC473110
Intermediate Similarity	0.7179	NPC140021
Intermediate Similarity	0.7179	NPC192658
Intermediate Similarity	0.7175	NPC306001
Intermediate Similarity	0.7175	NPC206211
Intermediate Similarity	0.7175	NPC473400
Intermediate Similarity	0.7175	NPC275170
Intermediate Similarity	0.7175	NPC324251
Intermediate Similarity	0.7175	NPC471629
Intermediate Similarity	0.7172	NPC160493
Intermediate Similarity	0.7161	NPC90614
Intermediate Similarity	0.7161	NPC97667
Intermediate Similarity	0.7161	NPC171207
Intermediate Similarity	0.7152	NPC473541
Intermediate Similarity	0.7133	NPC473443
Intermediate Similarity	0.7133	NPC89324
Intermediate Similarity	0.7133	NPC472388
Intermediate Similarity	0.7126	NPC474607
Intermediate Similarity	0.7123	NPC108286
Intermediate Similarity	0.7115	NPC475128
Intermediate Similarity	0.7115	NPC16912
Intermediate Similarity	0.7115	NPC224491
Intermediate Similarity	0.7111	NPC215892
Intermediate Similarity	0.7111	NPC242662
Intermediate Similarity	0.7111	NPC191193
Intermediate Similarity	0.7111	NPC321072
Intermediate Similarity	0.7107	NPC312393
Intermediate Similarity	0.7097	NPC9905
Intermediate Similarity	0.7089	NPC471139
Intermediate Similarity	0.7089	NPC241951
Intermediate Similarity	0.7089	NPC475122
Intermediate Similarity	0.7089	NPC38696
Intermediate Similarity	0.7089	NPC34943
Intermediate Similarity	0.7089	NPC328824
Intermediate Similarity	0.7089	NPC470152
Intermediate Similarity	0.7089	NPC475759
Intermediate Similarity	0.7086	NPC474650
Intermediate Similarity	0.7078	NPC477557
Intermediate Similarity	0.7072	NPC181964
Intermediate Similarity	0.7072	NPC471606
Intermediate Similarity	0.7072	NPC208553
Intermediate Similarity	0.707	NPC34012
Intermediate Similarity	0.707	NPC472546
Intermediate Similarity	0.7067	NPC225103
Intermediate Similarity	0.7055	NPC473749
Intermediate Similarity	0.7051	NPC162613
Intermediate Similarity	0.7051	NPC87934
Intermediate Similarity	0.705	NPC323007
Intermediate Similarity	0.7044	NPC174982
Intermediate Similarity	0.7044	NPC472571
Intermediate Similarity	0.7044	NPC473088
Intermediate Similarity	0.7044	NPC470157
Intermediate Similarity	0.7044	NPC301946
Intermediate Similarity	0.7044	NPC472568
Intermediate Similarity	0.7044	NPC476973
Intermediate Similarity	0.7044	NPC472572
Intermediate Similarity	0.7044	NPC184817
Intermediate Similarity	0.7044	NPC311825
Intermediate Similarity	0.7044	NPC200471
Intermediate Similarity	0.7044	NPC96903
Intermediate Similarity	0.7044	NPC177940
Intermediate Similarity	0.7044	NPC158663
Intermediate Similarity	0.7044	NPC92867
Intermediate Similarity	0.7044	NPC171525
Intermediate Similarity	0.7044	NPC277053
Intermediate Similarity	0.7044	NPC472575
Intermediate Similarity	0.7044	NPC469349
Intermediate Similarity	0.7044	NPC70403
Intermediate Similarity	0.7044	NPC470159
Intermediate Similarity	0.7044	NPC471104
Intermediate Similarity	0.7044	NPC29704
Intermediate Similarity	0.7042	NPC476476
Intermediate Similarity	0.7039	NPC209851
Intermediate Similarity	0.7034	NPC190663
Intermediate Similarity	0.7033	NPC473558
Intermediate Similarity	0.7025	NPC163087
Intermediate Similarity	0.7025	NPC477894
Intermediate Similarity	0.7022	NPC471623
Intermediate Similarity	0.7	NPC124690
Intermediate Similarity	0.7	NPC195224
Intermediate Similarity	0.7	NPC172769
Intermediate Similarity	0.7	NPC473602
Intermediate Similarity	0.7	NPC166521
Intermediate Similarity	0.7	NPC205
Intermediate Similarity	0.7	NPC478263
Intermediate Similarity	0.7	NPC20255
Intermediate Similarity	0.7	NPC240115
Intermediate Similarity	0.7	NPC281470
Intermediate Similarity	0.7	NPC476757
Intermediate Similarity	0.7	NPC184195
Remote Similarity	0.6986	NPC476184
Remote Similarity	0.6986	NPC476281
Remote Similarity	0.6981	NPC125106
Remote Similarity	0.6981	NPC472569
Remote Similarity	0.6981	NPC476974
Remote Similarity	0.6981	NPC472573
Remote Similarity	0.6981	NPC472570
Remote Similarity	0.6981	NPC80895

Drug Structure

NPD7274 OpenBabel08211711362D 38 41 0 0 1 0 0 0 0 0999 V2000 -3.1656 4.3264 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 0.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0320 2.4010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6956 -0.6966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0264 0.0466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3866 -1.6476 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7818 3.4254 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 3.6479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0483 -0.1614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4084 -1.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9474 0.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.8019 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7568 -0.8460 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7611 -1.3203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7317 3.4254 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1659 0.9010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1659 1.9010 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -1.1124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5135 -0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4339 1.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0920 -0.5772 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7818 -0.6235 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.4010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2999 2.4010 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3093 0.2318 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 0.9010 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0975 -0.6817 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2954 -0.6235 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3479 -1.5245 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 3.4010 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2874 0.4397 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 -5.2262 -0.2581 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4339 3.9010 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5964 1.3908 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3 20 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 18 1 0 0 0 0 10 18 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 18 1 1 1 0 0 0 19 2 1 1 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 27 1 0 0 0 0 22 31 1 6 0 0 0 23 27 1 0 0 0 0 23 29 1 1 0 0 0 24 17 1 6 0 0 0 24 26 1 0 0 0 0 24 30 1 0 0 0 0 25 32 2 0 0 0 0 25 35 1 0 0 0 0 26 29 1 1 0 0 0 27 33 1 6 0 0 0 28 30 2 0 0 0 0 28 34 1 0 0 0 0 29 28 1 1 0 0 0 29 35 1 0 0 0 0 31 36 1 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008052
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311281
ChEBI
CAS Number

Drug Properties

Molecular Weight	479.27
ALogP	-0.8417
MLogP	3.99
XLogP	6.449
HDA	6
HBD	3
Rotatable Bonds	7
TPSA	99.35
RO5 Violation	1