NPASS drugs

Drug Information

Drug ID:	NPD7739
Drug Name:
Molecular Formula:	C32H45N3O7
Canonical SMILES:	C=CCNC1=C2C[C@@H](C)C[C@@H](OC)C(C)[C@H](C)/C=C(C)/[C@H]([C@@H](/C=CC=C(C(=NC(=CC1=O)C2=O)O)/C)OC)OC(=N)O
Standard InCHI:	InChI=1S/C32H45N3O7/c1-9-13-34-28-23-14-18(2)15-27(41-8)22(6)20(4)16-21(5)30(42-32(33)39)26(40-7)12-10-11-19(3)31(38)35-24(29(23)37)17-25(28)36/h9-12,16-18,20,22,26-27,30,34H,1,13-15H2,2-8H3,(H2,33,39)(H,35,38)/b12-10-,19-11+,21-16+/t18-,20-,22?,26-,27-,30-/m1/s1
Standard InCHIKey:	YOTQXAVGXAYIGI-RDYMWAEISA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7739

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	70
0.1-0.2	356
0.2-0.3	1319
0.3-0.4	12932
0.4-0.5	12661
0.5-0.6	3408
0.6-0.7	128
0.7-0.8	10
0.8-0.85	5
0.85-0.9	0
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	0.9237	NPC473249
Intermediate Similarity	0.8319	NPC59751
Intermediate Similarity	0.8319	NPC271621
Intermediate Similarity	0.8319	NPC27413
Intermediate Similarity	0.8319	NPC316325
Intermediate Similarity	0.8067	NPC5485
Intermediate Similarity	0.7934	NPC7905
Intermediate Similarity	0.7934	NPC315652
Intermediate Similarity	0.7903	NPC315915
Intermediate Similarity	0.7823	NPC473808
Intermediate Similarity	0.7661	NPC296361
Intermediate Similarity	0.7154	NPC133729
Intermediate Similarity	0.7143	NPC471645
Intermediate Similarity	0.7107	NPC472616
Intermediate Similarity	0.7059	NPC314361
Intermediate Similarity	0.7049	NPC472615
Remote Similarity	0.688	NPC175585
Remote Similarity	0.6864	NPC189764
Remote Similarity	0.6864	NPC205546
Remote Similarity	0.6864	NPC50902
Remote Similarity	0.6864	NPC233273
Remote Similarity	0.6769	NPC476190
Remote Similarity	0.672	NPC251330
Remote Similarity	0.6696	NPC472614
Remote Similarity	0.6667	NPC175614
Remote Similarity	0.6667	NPC307903
Remote Similarity	0.6667	NPC140251
Remote Similarity	0.664	NPC271269
Remote Similarity	0.664	NPC154601
Remote Similarity	0.6589	NPC469865
Remote Similarity	0.6585	NPC34193
Remote Similarity	0.6585	NPC316250
Remote Similarity	0.6562	NPC477997
Remote Similarity	0.6554	NPC201899
Remote Similarity	0.6554	NPC471674
Remote Similarity	0.6535	NPC24596
Remote Similarity	0.6532	NPC469598
Remote Similarity	0.6525	NPC236322
Remote Similarity	0.6515	NPC475642
Remote Similarity	0.6484	NPC24389
Remote Similarity	0.648	NPC474563
Remote Similarity	0.6475	NPC476344
Remote Similarity	0.6467	NPC80738
Remote Similarity	0.6462	NPC476269
Remote Similarity	0.6452	NPC175531
Remote Similarity	0.6446	NPC150041
Remote Similarity	0.6444	NPC314293
Remote Similarity	0.6434	NPC122926
Remote Similarity	0.6434	NPC113012
Remote Similarity	0.6434	NPC476290
Remote Similarity	0.6429	NPC469958
Remote Similarity	0.6417	NPC472613
Remote Similarity	0.6406	NPC474099
Remote Similarity	0.6389	NPC230889
Remote Similarity	0.6385	NPC21713
Remote Similarity	0.6385	NPC475608
Remote Similarity	0.6385	NPC170375
Remote Similarity	0.6378	NPC185929
Remote Similarity	0.6378	NPC230677
Remote Similarity	0.637	NPC315210
Remote Similarity	0.637	NPC315848
Remote Similarity	0.6364	NPC472536
Remote Similarity	0.6364	NPC103391
Remote Similarity	0.6357	NPC298484
Remote Similarity	0.6357	NPC473578
Remote Similarity	0.635	NPC315783
Remote Similarity	0.635	NPC16709
Remote Similarity	0.6349	NPC474827
Remote Similarity	0.6349	NPC68001
Remote Similarity	0.6349	NPC199831
Remote Similarity	0.6349	NPC474828
Remote Similarity	0.6341	NPC472162
Remote Similarity	0.6331	NPC475610
Remote Similarity	0.6328	NPC315531
Remote Similarity	0.6328	NPC315426
Remote Similarity	0.6324	NPC475383
Remote Similarity	0.6324	NPC156379
Remote Similarity	0.6324	NPC469515
Remote Similarity	0.632	NPC313234
Remote Similarity	0.632	NPC77703
Remote Similarity	0.6308	NPC469603
Remote Similarity	0.6299	NPC477000
Remote Similarity	0.6299	NPC477001
Remote Similarity	0.6296	NPC241050
Remote Similarity	0.6294	NPC78189
Remote Similarity	0.6286	NPC477793
Remote Similarity	0.6286	NPC329919
Remote Similarity	0.6279	NPC475150
Remote Similarity	0.625	NPC314482
Remote Similarity	0.6241	NPC110294
Remote Similarity	0.623	NPC116930
Remote Similarity	0.6224	NPC133089
Remote Similarity	0.622	NPC55336
Remote Similarity	0.621	NPC4834
Remote Similarity	0.621	NPC265662
Remote Similarity	0.6187	NPC160493
Remote Similarity	0.6187	NPC469494
Remote Similarity	0.6186	NPC315395
Remote Similarity	0.6186	NPC316426
Remote Similarity	0.6183	NPC72688
Remote Similarity	0.6176	NPC67917
Remote Similarity	0.6176	NPC313802
Remote Similarity	0.6176	NPC314268
Remote Similarity	0.6176	NPC477515
Remote Similarity	0.6159	NPC316249
Remote Similarity	0.6143	NPC313173
Remote Similarity	0.6142	NPC152718
Remote Similarity	0.6142	NPC226509
Remote Similarity	0.6142	NPC128501
Remote Similarity	0.614	NPC313911
Remote Similarity	0.614	NPC314854
Remote Similarity	0.6136	NPC29501
Remote Similarity	0.6131	NPC477143
Remote Similarity	0.6131	NPC477140
Remote Similarity	0.6129	NPC180722
Remote Similarity	0.6129	NPC165332
Remote Similarity	0.6129	NPC195645
Remote Similarity	0.6124	NPC201128
Remote Similarity	0.6119	NPC176336
Remote Similarity	0.6115	NPC66855
Remote Similarity	0.6111	NPC316730
Remote Similarity	0.6099	NPC96010
Remote Similarity	0.6099	NPC262845
Remote Similarity	0.6099	NPC68293
Remote Similarity	0.6099	NPC317654
Remote Similarity	0.6098	NPC5418
Remote Similarity	0.6094	NPC469895
Remote Similarity	0.6083	NPC116231
Remote Similarity	0.6083	NPC316186
Remote Similarity	0.6078	NPC135121
Remote Similarity	0.6074	NPC30196
Remote Similarity	0.605	NPC234038
Remote Similarity	0.6043	NPC190663
Remote Similarity	0.6033	NPC212598
Remote Similarity	0.6031	NPC220730
Remote Similarity	0.6031	NPC470072
Remote Similarity	0.6031	NPC15413
Remote Similarity	0.6029	NPC6531
Remote Similarity	0.6017	NPC161670
Remote Similarity	0.6016	NPC474244
Remote Similarity	0.6014	NPC139867
Remote Similarity	0.6	NPC472433
Remote Similarity	0.6	NPC475503
Remote Similarity	0.6	NPC314629
Remote Similarity	0.5985	NPC156336
Remote Similarity	0.5985	NPC200412
Remote Similarity	0.5985	NPC120599
Remote Similarity	0.5972	NPC307165
Remote Similarity	0.597	NPC261750
Remote Similarity	0.597	NPC1111
Remote Similarity	0.597	NPC60432
Remote Similarity	0.5954	NPC467022
Remote Similarity	0.5952	NPC52820
Remote Similarity	0.5952	NPC472167
Remote Similarity	0.5952	NPC472166
Remote Similarity	0.5948	NPC477217
Remote Similarity	0.5948	NPC201244
Remote Similarity	0.5944	NPC471586
Remote Similarity	0.5944	NPC478136
Remote Similarity	0.5938	NPC314792
Remote Similarity	0.5935	NPC472264
Remote Similarity	0.5935	NPC472010
Remote Similarity	0.5932	NPC16488
Remote Similarity	0.5931	NPC101372
Remote Similarity	0.5923	NPC133420
Remote Similarity	0.5923	NPC469604
Remote Similarity	0.5923	NPC205176
Remote Similarity	0.592	NPC272050
Remote Similarity	0.5917	NPC476141
Remote Similarity	0.5917	NPC202056
Remote Similarity	0.5917	NPC472161
Remote Similarity	0.5912	NPC209734
Remote Similarity	0.5909	NPC207820
Remote Similarity	0.5906	NPC161855
Remote Similarity	0.5906	NPC203627
Remote Similarity	0.5902	NPC115179
Remote Similarity	0.5902	NPC106040
Remote Similarity	0.5894	NPC153007
Remote Similarity	0.5891	NPC473596
Remote Similarity	0.5887	NPC476049
Remote Similarity	0.5887	NPC316133
Remote Similarity	0.5887	NPC318445
Remote Similarity	0.5882	NPC14575
Remote Similarity	0.5882	NPC196487
Remote Similarity	0.5874	NPC204556
Remote Similarity	0.5873	NPC473291
Remote Similarity	0.5871	NPC119569
Remote Similarity	0.587	NPC470276
Remote Similarity	0.587	NPC9714
Remote Similarity	0.5867	NPC471672
Remote Similarity	0.5865	NPC474725
Remote Similarity	0.5864	NPC114806
Remote Similarity	0.5859	NPC475053
Remote Similarity	0.5857	NPC160688
Remote Similarity	0.5855	NPC470886
Remote Similarity	0.5854	NPC475995
Remote Similarity	0.5854	NPC477866
Remote Similarity	0.5854	NPC281942
Remote Similarity	0.5854	NPC474098
Remote Similarity	0.5854	NPC232426

Drug Structure

NPD7739 OpenBabel08211712032D 46 47 0 0 1 0 0 0 0 0999 V2000 1.7944 5.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9948 3.3973 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0128 -1.7659 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 1.2463 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5570 -0.5483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2811 2.0773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4248 -1.8925 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3140 3.6869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 5.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7428 -1.4113 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 -1.2872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 -1.3489 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 4.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3489 2.3363 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5262 2.2746 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 0.3939 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 2.3987 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6421 -0.9888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 0.9874 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6235 -0.1899 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4424 1.5327 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8036 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 0.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9284 2.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8815 -1.1061 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0431 1.9762 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0624 2.5936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 1.0936 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3251 -0.7068 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2428 -0.5452 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0358 -0.9777 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 -1.6070 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0624 3.5936 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 1.7944 2.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6697 0.5936 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 -1.0899 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1922 0.0100 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4262 -1.9448 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6724 2.7533 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1022 -1.3361 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7465 -1.2487 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8036 4.0936 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5436 -2.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1258 0.3683 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 3 19 1 0 0 0 0 5 21 1 0 0 0 0 6 22 1 0 0 0 0 7 40 1 0 0 0 0 8 41 1 0 0 0 0 9 13 1 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 19 2 0 0 0 0 12 26 1 0 0 0 0 13 34 1 0 0 0 0 14 18 1 0 0 0 0 14 23 1 0 0 0 0 15 18 1 0 0 0 0 15 27 1 0 0 0 0 16 20 1 0 0 0 0 16 21 2 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 2 1 6 0 0 0 19 31 1 0 0 0 0 20 4 1 1 0 0 0 20 22 1 0 0 0 0 21 30 1 0 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 29 1 0 0 0 0 24 35 1 0 0 0 0 25 28 1 0 0 0 0 25 36 2 0 0 0 0 26 30 1 0 0 0 0 26 40 1 1 0 0 0 27 41 1 6 0 0 0 28 34 1 0 0 0 0 29 37 2 0 0 0 0 30 42 1 6 0 0 0 31 35 2 3 0 0 0 31 38 1 0 0 0 0 32 33 2 0 0 0 0 32 39 1 0 0 0 0 32 42 1 0 0 0 0 33 43 1 0 0 0 0 34 44 1 0 0 0 0 38 45 1 0 0 0 0 39 46 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000089
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	56603672
ChEBI
CAS Number

Drug Properties

Molecular Weight	583.33
ALogP	2.9168
MLogP	3.88
XLogP	4.341
HDA	10
HBD	4
Rotatable Bonds	16
TPSA	150.53
RO5 Violation	0