NPASS drugs

Drug Information

Drug ID:	NPD5781
Drug Name:
Molecular Formula:	C23H38N2O5
Canonical SMILES:	CCCCCCC(=NCC(=NC[C@@H]1[C@H]2CC[C@@H]([C@@H]1C/C=CCCCC(=O)O)O2)O)O
Standard InCHI:	InChI=1S/C23H38N2O5/c1-2-3-4-8-11-21(26)25-16-22(27)24-15-18-17(19-13-14-20(18)30-19)10-7-5-6-9-12-23(28)29/h5,7,17-20H,2-4,6,8-16H2,1H3,(H,24,27)(H,25,26)(H,28,29)/b7-5-/t17-,18+,19+,20-/m1/s1
Standard InCHIKey:	OPZODFCEYJMBAM-OXVBEWKXSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5781

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	46
0.1-0.2	271
0.2-0.3	1867
0.3-0.4	14962
0.4-0.5	7568
0.5-0.6	5943
0.6-0.7	228
0.7-0.8	5
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	0.7087	NPC476344
Intermediate Similarity	0.7075	NPC215988
Intermediate Similarity	0.7071	NPC39290
Intermediate Similarity	0.7071	NPC159369
Intermediate Similarity	0.7009	NPC119329
Remote Similarity	0.6989	NPC474833
Remote Similarity	0.6972	NPC70235
Remote Similarity	0.6893	NPC150041
Remote Similarity	0.6875	NPC474312
Remote Similarity	0.687	NPC470276
Remote Similarity	0.6857	NPC234542
Remote Similarity	0.6852	NPC14537
Remote Similarity	0.6792	NPC473224
Remote Similarity	0.6789	NPC473252
Remote Similarity	0.6789	NPC475918
Remote Similarity	0.6786	NPC476875
Remote Similarity	0.6757	NPC329305
Remote Similarity	0.6742	NPC474812
Remote Similarity	0.6697	NPC74035
Remote Similarity	0.6696	NPC122926
Remote Similarity	0.6696	NPC113012
Remote Similarity	0.6667	NPC15413
Remote Similarity	0.6667	NPC123141
Remote Similarity	0.6638	NPC201968
Remote Similarity	0.6609	NPC50694
Remote Similarity	0.6609	NPC471645
Remote Similarity	0.6609	NPC470540
Remote Similarity	0.6607	NPC473578
Remote Similarity	0.6604	NPC4834
Remote Similarity	0.6577	NPC271562
Remote Similarity	0.6566	NPC477199
Remote Similarity	0.6552	NPC316674
Remote Similarity	0.6522	NPC106479
Remote Similarity	0.6518	NPC171734
Remote Similarity	0.6518	NPC475150
Remote Similarity	0.6514	NPC128501
Remote Similarity	0.6509	NPC475503
Remote Similarity	0.65	NPC476602
Remote Similarity	0.6496	NPC470275
Remote Similarity	0.6486	NPC258130
Remote Similarity	0.6486	NPC86906
Remote Similarity	0.6481	NPC233932
Remote Similarity	0.6455	NPC476877
Remote Similarity	0.6452	NPC43219
Remote Similarity	0.6449	NPC475646
Remote Similarity	0.6441	NPC9714
Remote Similarity	0.6436	NPC475753
Remote Similarity	0.6435	NPC469968
Remote Similarity	0.6435	NPC469865
Remote Similarity	0.6435	NPC80834
Remote Similarity	0.6404	NPC46764
Remote Similarity	0.64	NPC295799
Remote Similarity	0.6383	NPC472966
Remote Similarity	0.6383	NPC86064
Remote Similarity	0.6373	NPC167877
Remote Similarity	0.6355	NPC175614
Remote Similarity	0.6355	NPC476449
Remote Similarity	0.6355	NPC121857
Remote Similarity	0.6348	NPC12270
Remote Similarity	0.6339	NPC476876
Remote Similarity	0.6339	NPC271269
Remote Similarity	0.6339	NPC154601
Remote Similarity	0.6337	NPC475206
Remote Similarity	0.6316	NPC264417
Remote Similarity	0.6316	NPC474725
Remote Similarity	0.6316	NPC217095
Remote Similarity	0.6306	NPC474583
Remote Similarity	0.6306	NPC265094
Remote Similarity	0.6306	NPC474563
Remote Similarity	0.6304	NPC478256
Remote Similarity	0.6303	NPC476956
Remote Similarity	0.63	NPC95478
Remote Similarity	0.63	NPC155670
Remote Similarity	0.63	NPC145748
Remote Similarity	0.6296	NPC167380
Remote Similarity	0.6289	NPC469492
Remote Similarity	0.6289	NPC218817
Remote Similarity	0.6289	NPC11796
Remote Similarity	0.6289	NPC473984
Remote Similarity	0.6286	NPC472264
Remote Similarity	0.6283	NPC475800
Remote Similarity	0.6281	NPC242692
Remote Similarity	0.6263	NPC316844
Remote Similarity	0.625	NPC279537
Remote Similarity	0.625	NPC169328
Remote Similarity	0.625	NPC323532
Remote Similarity	0.624	NPC477793
Remote Similarity	0.624	NPC329919
Remote Similarity	0.6238	NPC227051
Remote Similarity	0.623	NPC472458
Remote Similarity	0.6228	NPC140251
Remote Similarity	0.6228	NPC307903
Remote Similarity	0.6226	NPC470224
Remote Similarity	0.6224	NPC469517
Remote Similarity	0.622	NPC475472
Remote Similarity	0.6218	NPC147707
Remote Similarity	0.6218	NPC471120
Remote Similarity	0.6218	NPC209734
Remote Similarity	0.6218	NPC471117
Remote Similarity	0.6216	NPC475149
Remote Similarity	0.6216	NPC471097
Remote Similarity	0.6214	NPC316629
Remote Similarity	0.6207	NPC329003
Remote Similarity	0.6207	NPC326524
Remote Similarity	0.6207	NPC325550
Remote Similarity	0.6207	NPC79238
Remote Similarity	0.6198	NPC237420
Remote Similarity	0.6198	NPC310467
Remote Similarity	0.6196	NPC209327
Remote Similarity	0.6196	NPC249713
Remote Similarity	0.6196	NPC273508
Remote Similarity	0.619	NPC111585
Remote Similarity	0.619	NPC175628
Remote Similarity	0.619	NPC471896
Remote Similarity	0.619	NPC478004
Remote Similarity	0.619	NPC478003
Remote Similarity	0.619	NPC158388
Remote Similarity	0.619	NPC148414
Remote Similarity	0.6176	NPC52628
Remote Similarity	0.6176	NPC125290
Remote Similarity	0.6176	NPC329738
Remote Similarity	0.6174	NPC218602
Remote Similarity	0.6172	NPC73829
Remote Similarity	0.6172	NPC119794
Remote Similarity	0.6168	NPC477290
Remote Similarity	0.6168	NPC473314
Remote Similarity	0.6167	NPC471118
Remote Similarity	0.6167	NPC471121
Remote Similarity	0.6162	NPC103634
Remote Similarity	0.6162	NPC200446
Remote Similarity	0.6148	NPC315188
Remote Similarity	0.6146	NPC113639
Remote Similarity	0.6146	NPC324762
Remote Similarity	0.614	NPC251330
Remote Similarity	0.6139	NPC470948
Remote Similarity	0.6132	NPC314500
Remote Similarity	0.6132	NPC26888
Remote Similarity	0.6129	NPC199557
Remote Similarity	0.6126	NPC474873
Remote Similarity	0.6126	NPC188785
Remote Similarity	0.6124	NPC76999
Remote Similarity	0.6122	NPC260814
Remote Similarity	0.6122	NPC27949
Remote Similarity	0.6122	NPC39547
Remote Similarity	0.6122	NPC3852
Remote Similarity	0.6122	NPC323249
Remote Similarity	0.6122	NPC192006
Remote Similarity	0.6121	NPC127578
Remote Similarity	0.6117	NPC73038
Remote Similarity	0.6117	NPC325594
Remote Similarity	0.6117	NPC6979
Remote Similarity	0.6106	NPC205176
Remote Similarity	0.61	NPC327002
Remote Similarity	0.61	NPC142163
Remote Similarity	0.61	NPC470241
Remote Similarity	0.6095	NPC477729
Remote Similarity	0.6095	NPC474889
Remote Similarity	0.6095	NPC256902
Remote Similarity	0.6095	NPC118193
Remote Similarity	0.6095	NPC471342
Remote Similarity	0.6095	NPC469866
Remote Similarity	0.6095	NPC97577
Remote Similarity	0.6092	NPC325734
Remote Similarity	0.6092	NPC321030
Remote Similarity	0.6091	NPC475758
Remote Similarity	0.609	NPC82931
Remote Similarity	0.609	NPC172365
Remote Similarity	0.609	NPC210729
Remote Similarity	0.6087	NPC207820
Remote Similarity	0.6082	NPC469514
Remote Similarity	0.608	NPC237286
Remote Similarity	0.6078	NPC165287
Remote Similarity	0.6078	NPC475732
Remote Similarity	0.6078	NPC139566
Remote Similarity	0.6078	NPC100391
Remote Similarity	0.6077	NPC75318
Remote Similarity	0.6077	NPC280941
Remote Similarity	0.6077	NPC235772
Remote Similarity	0.6075	NPC474436
Remote Similarity	0.6075	NPC49776
Remote Similarity	0.6075	NPC63118
Remote Similarity	0.6071	NPC477198
Remote Similarity	0.6068	NPC29501
Remote Similarity	0.6067	NPC320305
Remote Similarity	0.6067	NPC328776
Remote Similarity	0.6066	NPC314992
Remote Similarity	0.6064	NPC318766
Remote Similarity	0.6064	NPC472955
Remote Similarity	0.6061	NPC201225
Remote Similarity	0.6061	NPC327674
Remote Similarity	0.6061	NPC100906
Remote Similarity	0.6061	NPC89128
Remote Similarity	0.6061	NPC209995
Remote Similarity	0.6053	NPC36497
Remote Similarity	0.6053	NPC195841
Remote Similarity	0.6053	NPC472615
Remote Similarity	0.6053	NPC233256
Remote Similarity	0.604	NPC89555
Remote Similarity	0.604	NPC477487
Remote Similarity	0.6038	NPC113989

Drug Structure

NPD5781 OpenBabel08211708292D 33 34 0 0 1 0 0 0 0 0999 V2000 5.1086 -0.9831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2572 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4057 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5478 3.2672 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8568 4.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2169 2.5241 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5543 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1877 4.9614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9079 1.5730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7029 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4967 5.9125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6180 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9470 1.2106 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0230 -0.4145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9770 -2.1465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9298 1.3651 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5230 0.4516 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1866 2.0342 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4715 0.5561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8514 0.4916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.2805 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8276 6.6556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5230 -1.2805 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8514 1.4747 0.0000 N 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 0.9770 -0.4145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1366 7.6067 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1506 6.4477 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6794 1.5342 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9831 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 0.4516 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 7.1909 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 8 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 11 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 15 24 1 0 0 0 0 16 22 1 0 0 0 0 16 25 1 0 0 0 0 17 10 1 1 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 15 1 1 0 0 0 18 20 1 0 0 0 0 19 13 1 6 0 0 0 19 30 1 0 0 0 0 20 14 1 6 0 0 0 20 30 1 0 0 0 0 21 25 2 3 0 0 0 21 26 1 0 0 0 0 22 24 2 3 0 0 0 22 27 1 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 26 31 1 0 0 0 0 27 32 1 0 0 0 0 29 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003203
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	5311394
ChEBI
CAS Number

Drug Properties

Molecular Weight	422.28
ALogP	-2.7938
MLogP	3.22
XLogP	3.992
HDA	7
HBD	3
Rotatable Bonds	19
TPSA	111.71
RO5 Violation	1