NPASS drugs

Drug Information

Drug ID:	NPD3068
Drug Name:	Ioxilan
Molecular Formula:	C18H24I3N3O8
Canonical SMILES:	OCCN=C(c1c(I)c(C(=NCC(CO)O)O)c(c(c1I)N(C(=O)C)CC(CO)O)I)O
Standard InCHI:	InChI=1S/C18H24I3N3O8/c1-8(28)24(5-10(30)7-27)16-14(20)11(17(31)22-2-3-25)13(19)12(15(16)21)18(32)23-4-9(29)6-26/h9-10,25-27,29-30H,2-7H2,1H3,(H,22,31)(H,23,32)
Standard InCHIKey:	UUMLTINZBQPNGF-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3068

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	117
0.1-0.2	837
0.2-0.3	5296
0.3-0.4	13300
0.4-0.5	8881
0.5-0.6	2350
0.6-0.7	108
0.7-0.8	1
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	0.7383	NPC315224
Remote Similarity	0.6784	NPC129624
Remote Similarity	0.6687	NPC254798
Remote Similarity	0.6587	NPC320064
Remote Similarity	0.6556	NPC101372
Remote Similarity	0.6509	NPC139506
Remote Similarity	0.6509	NPC292143
Remote Similarity	0.6485	NPC471132
Remote Similarity	0.6452	NPC184437
Remote Similarity	0.6447	NPC469666
Remote Similarity	0.6429	NPC476685
Remote Similarity	0.6429	NPC476687
Remote Similarity	0.6429	NPC476689
Remote Similarity	0.6424	NPC250476
Remote Similarity	0.6407	NPC94167
Remote Similarity	0.6407	NPC172937
Remote Similarity	0.6389	NPC291759
Remote Similarity	0.6353	NPC191863
Remote Similarity	0.6353	NPC133470
Remote Similarity	0.6353	NPC476231
Remote Similarity	0.6353	NPC289776
Remote Similarity	0.6335	NPC266741
Remote Similarity	0.6333	NPC133591
Remote Similarity	0.6316	NPC313757
Remote Similarity	0.6299	NPC226662
Remote Similarity	0.6298	NPC38823
Remote Similarity	0.6298	NPC207033
Remote Similarity	0.6296	NPC81026
Remote Similarity	0.6294	NPC27904
Remote Similarity	0.6258	NPC470824
Remote Similarity	0.6257	NPC116096
Remote Similarity	0.625	NPC474479
Remote Similarity	0.6243	NPC300631
Remote Similarity	0.6242	NPC316582
Remote Similarity	0.6235	NPC471122
Remote Similarity	0.6234	NPC259098
Remote Similarity	0.6234	NPC197680
Remote Similarity	0.6216	NPC228515
Remote Similarity	0.6185	NPC471124
Remote Similarity	0.6169	NPC319766
Remote Similarity	0.6159	NPC252878
Remote Similarity	0.6159	NPC228400
Remote Similarity	0.6159	NPC214200
Remote Similarity	0.6159	NPC471598
Remote Similarity	0.6154	NPC231382
Remote Similarity	0.6149	NPC472243
Remote Similarity	0.6145	NPC472443
Remote Similarity	0.6144	NPC325013
Remote Similarity	0.6131	NPC39431
Remote Similarity	0.6129	NPC17374
Remote Similarity	0.6127	NPC189116
Remote Similarity	0.6125	NPC287358
Remote Similarity	0.6121	NPC478039
Remote Similarity	0.612	NPC262725
Remote Similarity	0.6118	NPC46427
Remote Similarity	0.6114	NPC33507
Remote Similarity	0.6108	NPC471196
Remote Similarity	0.6108	NPC471195
Remote Similarity	0.6096	NPC474544
Remote Similarity	0.6096	NPC1986
Remote Similarity	0.6095	NPC244509
Remote Similarity	0.6087	NPC476259
Remote Similarity	0.6085	NPC316282
Remote Similarity	0.6084	NPC212799
Remote Similarity	0.6069	NPC472117
Remote Similarity	0.6069	NPC72291
Remote Similarity	0.6069	NPC35510
Remote Similarity	0.6069	NPC253667
Remote Similarity	0.6069	NPC85651
Remote Similarity	0.6067	NPC95412
Remote Similarity	0.6056	NPC270009
Remote Similarity	0.6048	NPC473491
Remote Similarity	0.6045	NPC83241
Remote Similarity	0.6045	NPC158129
Remote Similarity	0.6044	NPC472444
Remote Similarity	0.6042	NPC292758
Remote Similarity	0.6042	NPC65855
Remote Similarity	0.6034	NPC150048
Remote Similarity	0.6034	NPC203754
Remote Similarity	0.6026	NPC476990
Remote Similarity	0.6024	NPC472100
Remote Similarity	0.6022	NPC39822
Remote Similarity	0.6014	NPC101139
Remote Similarity	0.6013	NPC246079
Remote Similarity	0.6012	NPC314113
Remote Similarity	0.6012	NPC251439
Remote Similarity	0.6011	NPC471742
Remote Similarity	0.6011	NPC470003
Remote Similarity	0.601	NPC311357
Remote Similarity	0.6	NPC273907
Remote Similarity	0.6	NPC475318
Remote Similarity	0.6	NPC476268
Remote Similarity	0.6	NPC118099
Remote Similarity	0.6	NPC475598
Remote Similarity	0.6	NPC474855
Remote Similarity	0.6	NPC49577
Remote Similarity	0.6	NPC9687
Remote Similarity	0.6	NPC79465
Remote Similarity	0.6	NPC476102
Remote Similarity	0.6	NPC474811
Remote Similarity	0.6	NPC260045
Remote Similarity	0.6	NPC151706
Remote Similarity	0.6	NPC90194
Remote Similarity	0.6	NPC472103
Remote Similarity	0.6	NPC76785
Remote Similarity	0.6	NPC293377
Remote Similarity	0.6	NPC471130
Remote Similarity	0.6	NPC474787
Remote Similarity	0.6	NPC314186
Remote Similarity	0.5989	NPC475962
Remote Similarity	0.5989	NPC470483
Remote Similarity	0.5988	NPC244336
Remote Similarity	0.5987	NPC202521
Remote Similarity	0.5986	NPC211551
Remote Similarity	0.5978	NPC472586
Remote Similarity	0.5977	NPC88970
Remote Similarity	0.5976	NPC472241
Remote Similarity	0.5975	NPC287401
Remote Similarity	0.5966	NPC182131
Remote Similarity	0.5964	NPC135121
Remote Similarity	0.5964	NPC472242
Remote Similarity	0.5963	NPC127741
Remote Similarity	0.5957	NPC471448
Remote Similarity	0.5955	NPC328494
Remote Similarity	0.5954	NPC114806
Remote Similarity	0.5952	NPC475168
Remote Similarity	0.5952	NPC7817
Remote Similarity	0.5951	NPC471594
Remote Similarity	0.5951	NPC471596
Remote Similarity	0.5944	NPC471743
Remote Similarity	0.5944	NPC475607
Remote Similarity	0.5941	NPC470902
Remote Similarity	0.5941	NPC153769
Remote Similarity	0.5939	NPC308197
Remote Similarity	0.5938	NPC317727
Remote Similarity	0.5926	NPC77992
Remote Similarity	0.5926	NPC470485
Remote Similarity	0.5924	NPC150863
Remote Similarity	0.5924	NPC315934
Remote Similarity	0.5924	NPC245741
Remote Similarity	0.5924	NPC477392
Remote Similarity	0.5922	NPC34508
Remote Similarity	0.5921	NPC326232
Remote Similarity	0.592	NPC309531
Remote Similarity	0.592	NPC472102
Remote Similarity	0.5915	NPC280853
Remote Similarity	0.5915	NPC186284
Remote Similarity	0.5915	NPC43477
Remote Similarity	0.5915	NPC176226
Remote Similarity	0.5915	NPC22082
Remote Similarity	0.5912	NPC313466
Remote Similarity	0.5912	NPC474081
Remote Similarity	0.5912	NPC293472
Remote Similarity	0.5909	NPC6975
Remote Similarity	0.5903	NPC37584
Remote Similarity	0.5896	NPC24617
Remote Similarity	0.5896	NPC138018
Remote Similarity	0.5893	NPC2501
Remote Similarity	0.5893	NPC161292
Remote Similarity	0.5892	NPC62510
Remote Similarity	0.5889	NPC475594
Remote Similarity	0.5889	NPC477462
Remote Similarity	0.5889	NPC471165
Remote Similarity	0.5886	NPC472120
Remote Similarity	0.5886	NPC472101
Remote Similarity	0.5885	NPC102008
Remote Similarity	0.5882	NPC262166
Remote Similarity	0.5879	NPC285016
Remote Similarity	0.5879	NPC245657
Remote Similarity	0.5878	NPC35850
Remote Similarity	0.5878	NPC276949
Remote Similarity	0.5876	NPC472115
Remote Similarity	0.5876	NPC278887
Remote Similarity	0.5876	NPC472114
Remote Similarity	0.5872	NPC63562
Remote Similarity	0.587	NPC477159
Remote Similarity	0.5868	NPC328824
Remote Similarity	0.5867	NPC147957
Remote Similarity	0.5867	NPC470544
Remote Similarity	0.5866	NPC310894
Remote Similarity	0.5864	NPC159589
Remote Similarity	0.5864	NPC68865
Remote Similarity	0.5864	NPC64205
Remote Similarity	0.5862	NPC301163
Remote Similarity	0.5862	NPC291359
Remote Similarity	0.586	NPC476250
Remote Similarity	0.5858	NPC242000
Remote Similarity	0.5856	NPC194724
Remote Similarity	0.5855	NPC32200
Remote Similarity	0.5854	NPC168113
Remote Similarity	0.5854	NPC476989
Remote Similarity	0.5854	NPC150712
Remote Similarity	0.5854	NPC315051
Remote Similarity	0.5852	NPC476118
Remote Similarity	0.5849	NPC314098
Remote Similarity	0.5847	NPC166169
Remote Similarity	0.5847	NPC475685
Remote Similarity	0.5843	NPC471680
Remote Similarity	0.5843	NPC201244
Remote Similarity	0.5843	NPC477217

Drug Structure

NPD3068 OpenBabel08211702562D 39 39 0 0 1 0 0 0 0 0999 V2000 2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -3.4641 2.0000 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 -2.5981 3.5000 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 C 0 0 3 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 -1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 4.5000 0.0000 O 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 22 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 23 1 0 0 0 0 5 10 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 24 1 0 0 0 0 8 28 2 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 12 13 1 0 0 0 0 12 15 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 24 1 0 0 0 0 17 22 2 3 0 0 0 17 31 1 0 0 0 0 18 23 2 3 0 0 0 18 32 1 0 0 0 0 25 33 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 29 36 1 0 0 0 0 30 37 1 0 0 0 0 31 38 1 0 0 0 0 32 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD
DrugBank	DB09135
ChEMBL	CHEMBL1201075
IUPHAR/BPS
PharmaGKB
KEGG Drug	D02161
PubChem CID
ChEBI	135884
CAS Number	107793-72-6

Drug Properties

Molecular Weight	790.87
ALogP	0.6911
MLogP	1.9
XLogP	-0.495
HDA	11
HBD	7
Rotatable Bonds	23
TPSA	186.64
RO5 Violation	3