NPASS drugs

Drug Information

Drug ID:	NPD3606
Drug Name:
Molecular Formula:	C19H26IN3O7
Canonical SMILES:	OC(=O)CC[C@@H](C(=O)O)NC(=N[C@H](C(=O)O)CCCCNCc1ccc(cc1)[123I])O
Standard InCHI:	InChI=1S/C19H26IN3O7/c20-13-6-4-12(5-7-13)11-21-10-2-1-3-14(17(26)27)22-19(30)23-15(18(28)29)8-9-16(24)25/h4-7,14-15,21H,1-3,8-11H2,(H,24,25)(H,26,27)(H,28,29)(H2,22,23,30)/t14-,15-/m0/s1/i20-4
Standard InCHIKey:	OXUUJYOSVPMNKP-ZANJDRPYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3606

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	102
0.1-0.2	949
0.2-0.3	5141
0.3-0.4	15329
0.4-0.5	7907
0.5-0.6	1219
0.6-0.7	222
0.7-0.8	20
0.8-0.85	1
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	0.8015	NPC477937
Intermediate Similarity	0.7623	NPC67043
Intermediate Similarity	0.7571	NPC132636
Intermediate Similarity	0.7554	NPC314835
Intermediate Similarity	0.7344	NPC474584
Intermediate Similarity	0.7323	NPC319579
Intermediate Similarity	0.7317	NPC164859
Intermediate Similarity	0.728	NPC327481
Intermediate Similarity	0.7266	NPC329011
Intermediate Similarity	0.719	NPC10781
Intermediate Similarity	0.719	NPC293628
Intermediate Similarity	0.719	NPC122493
Intermediate Similarity	0.7107	NPC471320
Intermediate Similarity	0.7107	NPC471319
Intermediate Similarity	0.7063	NPC476198
Intermediate Similarity	0.7049	NPC324569
Intermediate Similarity	0.7045	NPC197470
Intermediate Similarity	0.7027	NPC314114
Intermediate Similarity	0.7025	NPC108339
Intermediate Similarity	0.702	NPC300443
Intermediate Similarity	0.7	NPC311753
Remote Similarity	0.6992	NPC322598
Remote Similarity	0.6985	NPC71684
Remote Similarity	0.6935	NPC12730
Remote Similarity	0.6889	NPC314992
Remote Similarity	0.6867	NPC311658
Remote Similarity	0.681	NPC328611
Remote Similarity	0.681	NPC248862
Remote Similarity	0.6774	NPC473580
Remote Similarity	0.6763	NPC35996
Remote Similarity	0.6741	NPC2265
Remote Similarity	0.6735	NPC287358
Remote Similarity	0.6727	NPC14849
Remote Similarity	0.6709	NPC469243
Remote Similarity	0.6689	NPC48202
Remote Similarity	0.6687	NPC182057
Remote Similarity	0.6687	NPC131450
Remote Similarity	0.6687	NPC147298
Remote Similarity	0.6667	NPC101139
Remote Similarity	0.6667	NPC101719
Remote Similarity	0.6646	NPC62104
Remote Similarity	0.6646	NPC1390
Remote Similarity	0.6646	NPC24617
Remote Similarity	0.6643	NPC111428
Remote Similarity	0.6642	NPC35850
Remote Similarity	0.6642	NPC276949
Remote Similarity	0.6641	NPC471317
Remote Similarity	0.662	NPC322433
Remote Similarity	0.6618	NPC239357
Remote Similarity	0.6604	NPC114806
Remote Similarity	0.6604	NPC475544
Remote Similarity	0.66	NPC57976
Remote Similarity	0.66	NPC77905
Remote Similarity	0.66	NPC468984
Remote Similarity	0.6596	NPC222466
Remote Similarity	0.6593	NPC33742
Remote Similarity	0.6584	NPC223207
Remote Similarity	0.6569	NPC169328
Remote Similarity	0.6569	NPC470545
Remote Similarity	0.6547	NPC478016
Remote Similarity	0.6547	NPC478015
Remote Similarity	0.6547	NPC478014
Remote Similarity	0.6543	NPC471771
Remote Similarity	0.6543	NPC304074
Remote Similarity	0.6543	NPC290755
Remote Similarity	0.6538	NPC473341
Remote Similarity	0.6522	NPC310467
Remote Similarity	0.6522	NPC470546
Remote Similarity	0.6512	NPC202613
Remote Similarity	0.6496	NPC470544
Remote Similarity	0.6494	NPC478039
Remote Similarity	0.649	NPC43477
Remote Similarity	0.6483	NPC325651
Remote Similarity	0.6481	NPC217804
Remote Similarity	0.6481	NPC5719
Remote Similarity	0.6481	NPC22883
Remote Similarity	0.6481	NPC138293
Remote Similarity	0.6481	NPC210377
Remote Similarity	0.6481	NPC113056
Remote Similarity	0.6479	NPC22746
Remote Similarity	0.6478	NPC324850
Remote Similarity	0.6475	NPC239697
Remote Similarity	0.6467	NPC238412
Remote Similarity	0.6454	NPC27581
Remote Similarity	0.6447	NPC52748
Remote Similarity	0.6442	NPC15068
Remote Similarity	0.6429	NPC200964
Remote Similarity	0.6424	NPC198254
Remote Similarity	0.6424	NPC274198
Remote Similarity	0.6405	NPC315266
Remote Similarity	0.6403	NPC317784
Remote Similarity	0.6403	NPC142638
Remote Similarity	0.6403	NPC237420
Remote Similarity	0.6402	NPC63040
Remote Similarity	0.6383	NPC56634
Remote Similarity	0.6377	NPC285926
Remote Similarity	0.6377	NPC315276
Remote Similarity	0.6377	NPC14672
Remote Similarity	0.6364	NPC66490
Remote Similarity	0.6358	NPC163392
Remote Similarity	0.6358	NPC239762
Remote Similarity	0.6352	NPC469903
Remote Similarity	0.6346	NPC2501
Remote Similarity	0.6325	NPC276506
Remote Similarity	0.6312	NPC190663
Remote Similarity	0.6312	NPC80150
Remote Similarity	0.6309	NPC474473
Remote Similarity	0.6309	NPC141050
Remote Similarity	0.6301	NPC235194
Remote Similarity	0.6301	NPC473322
Remote Similarity	0.6299	NPC25565
Remote Similarity	0.6296	NPC154478
Remote Similarity	0.6296	NPC313981
Remote Similarity	0.6294	NPC6975
Remote Similarity	0.6284	NPC326966
Remote Similarity	0.6282	NPC471821
Remote Similarity	0.6282	NPC471820
Remote Similarity	0.6275	NPC197682
Remote Similarity	0.6273	NPC84317
Remote Similarity	0.6272	NPC196243
Remote Similarity	0.627	NPC469330
Remote Similarity	0.6268	NPC273830
Remote Similarity	0.6265	NPC473000
Remote Similarity	0.626	NPC325441
Remote Similarity	0.6259	NPC281686
Remote Similarity	0.6259	NPC471321
Remote Similarity	0.6259	NPC106551
Remote Similarity	0.6259	NPC188867
Remote Similarity	0.6259	NPC471306
Remote Similarity	0.625	NPC476259
Remote Similarity	0.625	NPC475439
Remote Similarity	0.625	NPC473501
Remote Similarity	0.6242	NPC13470
Remote Similarity	0.6233	NPC72473
Remote Similarity	0.6233	NPC58827
Remote Similarity	0.6233	NPC307437
Remote Similarity	0.6226	NPC122590
Remote Similarity	0.6225	NPC68865
Remote Similarity	0.6225	NPC43755
Remote Similarity	0.6224	NPC160493
Remote Similarity	0.6221	NPC473404
Remote Similarity	0.621	NPC470877
Remote Similarity	0.6209	NPC168113
Remote Similarity	0.6209	NPC269398
Remote Similarity	0.6209	NPC263493
Remote Similarity	0.6207	NPC474847
Remote Similarity	0.6207	NPC47667
Remote Similarity	0.6207	NPC4974
Remote Similarity	0.6204	NPC273814
Remote Similarity	0.6197	NPC326232
Remote Similarity	0.6196	NPC469902
Remote Similarity	0.619	NPC469666
Remote Similarity	0.6184	NPC92784
Remote Similarity	0.6184	NPC178662
Remote Similarity	0.6184	NPC470884
Remote Similarity	0.6184	NPC476133
Remote Similarity	0.6184	NPC98424
Remote Similarity	0.6174	NPC325479
Remote Similarity	0.6169	NPC161069
Remote Similarity	0.6169	NPC176226
Remote Similarity	0.6169	NPC139326
Remote Similarity	0.6164	NPC136453
Remote Similarity	0.6163	NPC153554
Remote Similarity	0.616	NPC471307
Remote Similarity	0.616	NPC78041
Remote Similarity	0.616	NPC121872
Remote Similarity	0.616	NPC74936
Remote Similarity	0.616	NPC258627
Remote Similarity	0.616	NPC209764
Remote Similarity	0.616	NPC159178
Remote Similarity	0.616	NPC141139
Remote Similarity	0.6154	NPC202521
Remote Similarity	0.6154	NPC326079
Remote Similarity	0.6127	NPC319950
Remote Similarity	0.6124	NPC311242
Remote Similarity	0.6122	NPC89923
Remote Similarity	0.6122	NPC239990
Remote Similarity	0.6122	NPC199738
Remote Similarity	0.6122	NPC152850
Remote Similarity	0.6122	NPC105114
Remote Similarity	0.6122	NPC210950
Remote Similarity	0.6122	NPC71933
Remote Similarity	0.6122	NPC319766
Remote Similarity	0.6119	NPC274089
Remote Similarity	0.6119	NPC191215
Remote Similarity	0.6118	NPC127741
Remote Similarity	0.6118	NPC471265
Remote Similarity	0.6118	NPC471264
Remote Similarity	0.6115	NPC471318
Remote Similarity	0.6111	NPC226438
Remote Similarity	0.6111	NPC142577
Remote Similarity	0.6107	NPC130309
Remote Similarity	0.6107	NPC255447
Remote Similarity	0.6098	NPC469901
Remote Similarity	0.6098	NPC471527
Remote Similarity	0.6094	NPC303045
Remote Similarity	0.6094	NPC40663
Remote Similarity	0.6094	NPC161972
Remote Similarity	0.609	NPC209509
Remote Similarity	0.609	NPC150254

Drug Structure

NPD3606 OpenBabel08211703112D 36 36 0 0 1 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 0.8660 -1.5000 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 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -1.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7942 -4.5000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 10 1 0 0 0 0 4 6 1 0 0 0 0 4 12 2 0 0 0 0 5 7 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 9 16 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 13 20 1 0 0 0 0 14 3 1 1 0 0 0 14 17 1 0 0 0 0 14 22 1 0 0 0 0 15 8 1 6 0 0 0 15 18 1 0 0 0 0 15 23 1 0 0 0 0 16 24 2 0 0 0 0 16 25 1 0 0 0 0 17 26 2 0 0 0 0 17 27 1 0 0 0 0 18 28 2 0 0 0 0 18 29 1 0 0 0 0 19 22 2 3 0 0 0 19 23 1 0 0 0 0 19 30 1 0 0 0 0 21 31 1 0 0 0 0 23 32 1 0 0 0 0 25 33 1 0 0 0 0 27 34 1 0 0 0 0 29 35 1 0 0 0 0 30 36 1 0 0 0 0 M ISO 1 20 123 M END $$$$

External Identifiers

TTD	DNCL002153
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	25194767
ChEBI
CAS Number

Drug Properties

Molecular Weight	535.08
ALogP	-1.2024
MLogP	2.34
XLogP	2.257
HDA	10
HBD	6
Rotatable Bonds	20
TPSA	168.55
RO5 Violation	2