NPASS drugs

Drug Information

Drug ID:	NPD4539
Drug Name:	ioflubenzamide (131I)
Molecular Formula:	C21H25FIN3O3
Canonical SMILES:	CCN(CCN=C(c1cc([131I])c(cc1OC)NC(=O)c1ccc(cc1)F)O)CC
Standard InCHI:	InChI=1S/C21H25FIN3O3/c1-4-26(5-2)11-10-24-21(28)16-12-17(23)18(13-19(16)29-3)25-20(27)14-6-8-15(22)9-7-14/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,24,28)(H,25,27)/i23+4
Standard InCHIKey:	UPRRZQGAQRAODM-AWUWEVMDSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4539

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	229
0.1-0.2	1871
0.2-0.3	8655
0.3-0.4	3381
0.4-0.5	8748
0.5-0.6	7134
0.6-0.7	843
0.7-0.8	29
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	0.7622	NPC73280
Intermediate Similarity	0.75	NPC9475
Intermediate Similarity	0.7351	NPC299582
Intermediate Similarity	0.731	NPC114039
Intermediate Similarity	0.731	NPC206109
Intermediate Similarity	0.7259	NPC1820
Intermediate Similarity	0.7189	NPC194740
Intermediate Similarity	0.7183	NPC174760
Intermediate Similarity	0.7183	NPC150239
Intermediate Similarity	0.7172	NPC28510
Intermediate Similarity	0.7171	NPC301292
Intermediate Similarity	0.7171	NPC313112
Intermediate Similarity	0.7129	NPC87413
Intermediate Similarity	0.7121	NPC474059
Intermediate Similarity	0.7113	NPC28368
Intermediate Similarity	0.7112	NPC204867
Intermediate Similarity	0.7089	NPC303658
Intermediate Similarity	0.7089	NPC247803
Intermediate Similarity	0.7073	NPC15987
Intermediate Similarity	0.7073	NPC288759
Intermediate Similarity	0.7042	NPC169402
Intermediate Similarity	0.7039	NPC473460
Intermediate Similarity	0.7035	NPC174629
Intermediate Similarity	0.7032	NPC471762
Intermediate Similarity	0.7028	NPC116238
Intermediate Similarity	0.7024	NPC232600
Intermediate Similarity	0.7019	NPC198160
Intermediate Similarity	0.701	NPC241263
Intermediate Similarity	0.7005	NPC473422
Remote Similarity	0.6995	NPC152768
Remote Similarity	0.6995	NPC148183
Remote Similarity	0.6995	NPC3207
Remote Similarity	0.698	NPC198401
Remote Similarity	0.697	NPC150308
Remote Similarity	0.6968	NPC199737
Remote Similarity	0.6965	NPC204970
Remote Similarity	0.6961	NPC100863
Remote Similarity	0.6961	NPC234933
Remote Similarity	0.6955	NPC66777
Remote Similarity	0.6946	NPC303214
Remote Similarity	0.6938	NPC4687
Remote Similarity	0.6938	NPC249583
Remote Similarity	0.6934	NPC308137
Remote Similarity	0.6934	NPC310211
Remote Similarity	0.6919	NPC474366
Remote Similarity	0.6915	NPC22476
Remote Similarity	0.6915	NPC93653
Remote Similarity	0.6914	NPC266425
Remote Similarity	0.6905	NPC39679
Remote Similarity	0.6904	NPC314659
Remote Similarity	0.6888	NPC298320
Remote Similarity	0.6888	NPC70092
Remote Similarity	0.6884	NPC305984
Remote Similarity	0.6875	NPC471778
Remote Similarity	0.6868	NPC9373
Remote Similarity	0.6866	NPC128115
Remote Similarity	0.6859	NPC471652
Remote Similarity	0.6857	NPC212123
Remote Similarity	0.6854	NPC116178
Remote Similarity	0.6853	NPC270301
Remote Similarity	0.6853	NPC197335
Remote Similarity	0.6853	NPC288305
Remote Similarity	0.6848	NPC144691
Remote Similarity	0.6835	NPC198503
Remote Similarity	0.6833	NPC301702
Remote Similarity	0.6832	NPC92803
Remote Similarity	0.6832	NPC203628
Remote Similarity	0.6829	NPC243834
Remote Similarity	0.6829	NPC70956
Remote Similarity	0.6825	NPC100573
Remote Similarity	0.6825	NPC207873
Remote Similarity	0.6822	NPC217903
Remote Similarity	0.6822	NPC321166
Remote Similarity	0.6818	NPC115588
Remote Similarity	0.6818	NPC122886
Remote Similarity	0.6816	NPC18890
Remote Similarity	0.6816	NPC242933
Remote Similarity	0.6814	NPC230313
Remote Similarity	0.6814	NPC243626
Remote Similarity	0.6808	NPC295479
Remote Similarity	0.6808	NPC220241
Remote Similarity	0.6808	NPC23294
Remote Similarity	0.6806	NPC471130
Remote Similarity	0.6791	NPC50562
Remote Similarity	0.6789	NPC88970
Remote Similarity	0.6777	NPC478075
Remote Similarity	0.6777	NPC16249
Remote Similarity	0.6774	NPC46561
Remote Similarity	0.677	NPC473187
Remote Similarity	0.6762	NPC87714
Remote Similarity	0.6761	NPC25961
Remote Similarity	0.6761	NPC303951
Remote Similarity	0.676	NPC471316
Remote Similarity	0.6757	NPC157931
Remote Similarity	0.6754	NPC189116
Remote Similarity	0.6753	NPC471648
Remote Similarity	0.6753	NPC112336
Remote Similarity	0.6753	NPC474814
Remote Similarity	0.675	NPC473007
Remote Similarity	0.6749	NPC475411
Remote Similarity	0.6746	NPC295898
Remote Similarity	0.6742	NPC179287
Remote Similarity	0.674	NPC472241
Remote Similarity	0.6728	NPC126556
Remote Similarity	0.6722	NPC472243
Remote Similarity	0.6716	NPC87391
Remote Similarity	0.6714	NPC41216
Remote Similarity	0.6713	NPC298449
Remote Similarity	0.6713	NPC176113
Remote Similarity	0.6711	NPC151171
Remote Similarity	0.6702	NPC133470
Remote Similarity	0.6702	NPC289776
Remote Similarity	0.6702	NPC191863
Remote Similarity	0.6701	NPC127082
Remote Similarity	0.67	NPC283207
Remote Similarity	0.6697	NPC473041
Remote Similarity	0.6683	NPC471825
Remote Similarity	0.6682	NPC163829
Remote Similarity	0.6682	NPC14339
Remote Similarity	0.6667	NPC30749
Remote Similarity	0.6667	NPC86834
Remote Similarity	0.6667	NPC292143
Remote Similarity	0.6667	NPC210828
Remote Similarity	0.6667	NPC168209
Remote Similarity	0.6667	NPC6786
Remote Similarity	0.6667	NPC139506
Remote Similarity	0.6652	NPC220851
Remote Similarity	0.6651	NPC477161
Remote Similarity	0.6651	NPC300156
Remote Similarity	0.6651	NPC158551
Remote Similarity	0.6651	NPC45190
Remote Similarity	0.665	NPC473432
Remote Similarity	0.665	NPC99723
Remote Similarity	0.665	NPC471743
Remote Similarity	0.6648	NPC314098
Remote Similarity	0.6638	NPC470784
Remote Similarity	0.6638	NPC67401
Remote Similarity	0.6636	NPC323969
Remote Similarity	0.6636	NPC477160
Remote Similarity	0.6636	NPC471561
Remote Similarity	0.6636	NPC174672
Remote Similarity	0.6635	NPC71124
Remote Similarity	0.6634	NPC473004
Remote Similarity	0.6633	NPC39822
Remote Similarity	0.663	NPC472242
Remote Similarity	0.6622	NPC122436
Remote Similarity	0.6621	NPC184408
Remote Similarity	0.6621	NPC134702
Remote Similarity	0.6621	NPC182853
Remote Similarity	0.662	NPC119722
Remote Similarity	0.662	NPC321428
Remote Similarity	0.662	NPC222561
Remote Similarity	0.662	NPC264176
Remote Similarity	0.662	NPC305542
Remote Similarity	0.6618	NPC473008
Remote Similarity	0.6618	NPC473569
Remote Similarity	0.6617	NPC471742
Remote Similarity	0.6612	NPC308197
Remote Similarity	0.6607	NPC187145
Remote Similarity	0.6606	NPC7560
Remote Similarity	0.6606	NPC329830
Remote Similarity	0.6597	NPC301163
Remote Similarity	0.6594	NPC184680
Remote Similarity	0.6592	NPC97746
Remote Similarity	0.6592	NPC21638
Remote Similarity	0.6591	NPC208084
Remote Similarity	0.659	NPC250448
Remote Similarity	0.6589	NPC90185
Remote Similarity	0.6588	NPC291535
Remote Similarity	0.6588	NPC475085
Remote Similarity	0.6588	NPC475112
Remote Similarity	0.6587	NPC316282
Remote Similarity	0.6579	NPC315257
Remote Similarity	0.6575	NPC319645
Remote Similarity	0.6574	NPC471532
Remote Similarity	0.6574	NPC218303
Remote Similarity	0.6573	NPC472286
Remote Similarity	0.6573	NPC472287
Remote Similarity	0.6565	NPC101350
Remote Similarity	0.6565	NPC470785
Remote Similarity	0.6564	NPC470971
Remote Similarity	0.6562	NPC27904
Remote Similarity	0.6561	NPC472099
Remote Similarity	0.656	NPC148391
Remote Similarity	0.6552	NPC262725
Remote Similarity	0.655	NPC5167
Remote Similarity	0.655	NPC85613
Remote Similarity	0.655	NPC283810
Remote Similarity	0.6545	NPC287757
Remote Similarity	0.6545	NPC319320
Remote Similarity	0.6544	NPC470481
Remote Similarity	0.6544	NPC470482
Remote Similarity	0.6542	NPC270918
Remote Similarity	0.6542	NPC308943
Remote Similarity	0.6542	NPC193777
Remote Similarity	0.6537	NPC5630
Remote Similarity	0.6532	NPC280799
Remote Similarity	0.6532	NPC60621
Remote Similarity	0.6532	NPC118189
Remote Similarity	0.653	NPC330009

Drug Structure

NPD4539 OpenBabel08211705262D 31 32 0 0 0 0 0 0 0 0999 V2000 4.3301 -4.5000 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 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -3.5000 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 -2.5981 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 -3.4641 1.0000 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 1.7321 -3.0000 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 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 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 -1.5000 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 0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -0.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 29 1 0 0 0 0 4 26 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 9 2 0 0 0 0 7 14 1 0 0 0 0 8 15 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 24 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 13 19 1 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 16 19 2 0 0 0 0 16 21 1 0 0 0 0 17 18 1 0 0 0 0 17 23 1 0 0 0 0 18 25 1 0 0 0 0 19 29 1 0 0 0 0 20 25 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 3 0 0 0 21 28 1 0 0 0 0 25 30 1 0 0 0 0 28 31 1 0 0 0 0 M ISO 1 23 131 M END $$$$

External Identifiers

TTD	DIB004244
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	513.09
ALogP	1.6492
MLogP	2.89
XLogP	4.448
HDA	5
HBD	2
Rotatable Bonds	16
TPSA	74.16
RO5 Violation	0