NPASS drugs

Drug Information

Drug ID:	NPD5347
Drug Name:	Iodofiltic Acid I 123
Molecular Formula:	C22H35IO2
Canonical SMILES:	OC(=O)C[C@@H](CCCCCCCCCCCCc1ccc(cc1)[123I])C
Standard InCHI:	InChI=1S/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/t19-/m1/s1/i23-4
Standard InCHIKey:	NPCIWINHUDIWAV-YMBCQFKGSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5347

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	112
0.1-0.2	653
0.2-0.3	1519
0.3-0.4	5925
0.4-0.5	13990
0.5-0.6	7167
0.6-0.7	1310
0.7-0.8	186
0.8-0.85	18
0.85-0.9	9
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	0.9277	NPC44830
High Similarity	0.8916	NPC127343
High Similarity	0.8851	NPC322387
High Similarity	0.8764	NPC274455
High Similarity	0.8764	NPC86670
High Similarity	0.8764	NPC70940
High Similarity	0.8605	NPC285773
High Similarity	0.8602	NPC477767
High Similarity	0.8556	NPC84288
High Similarity	0.8539	NPC329064
Intermediate Similarity	0.8462	NPC86987
Intermediate Similarity	0.8409	NPC95965
Intermediate Similarity	0.8333	NPC264728
Intermediate Similarity	0.8316	NPC271475
Intermediate Similarity	0.8247	NPC474820
Intermediate Similarity	0.8247	NPC475978
Intermediate Similarity	0.8182	NPC288903
Intermediate Similarity	0.8144	NPC94487
Intermediate Similarity	0.8144	NPC128248
Intermediate Similarity	0.8144	NPC133809
Intermediate Similarity	0.8144	NPC136810
Intermediate Similarity	0.8144	NPC225079
Intermediate Similarity	0.8125	NPC120393
Intermediate Similarity	0.8081	NPC19136
Intermediate Similarity	0.8021	NPC469890
Intermediate Similarity	0.8021	NPC469892
Intermediate Similarity	0.8021	NPC469891
Intermediate Similarity	0.8	NPC294134
Intermediate Similarity	0.7978	NPC477770
Intermediate Similarity	0.7978	NPC270507
Intermediate Similarity	0.7935	NPC477704
Intermediate Similarity	0.7935	NPC477693
Intermediate Similarity	0.7921	NPC244933
Intermediate Similarity	0.7921	NPC85560
Intermediate Similarity	0.7917	NPC469893
Intermediate Similarity	0.7917	NPC261947
Intermediate Similarity	0.79	NPC329282
Intermediate Similarity	0.7872	NPC141607
Intermediate Similarity	0.7872	NPC317645
Intermediate Similarity	0.7872	NPC187725
Intermediate Similarity	0.7865	NPC103387
Intermediate Similarity	0.7865	NPC323103
Intermediate Similarity	0.7857	NPC7435
Intermediate Similarity	0.7849	NPC9822
Intermediate Similarity	0.7835	NPC226041
Intermediate Similarity	0.7812	NPC172925
Intermediate Similarity	0.78	NPC329556
Intermediate Similarity	0.7789	NPC323164
Intermediate Similarity	0.7745	NPC94751
Intermediate Similarity	0.7745	NPC142326
Intermediate Similarity	0.7738	NPC155429
Intermediate Similarity	0.77	NPC474112
Intermediate Similarity	0.77	NPC304873
Intermediate Similarity	0.7692	NPC267704
Intermediate Similarity	0.7684	NPC110704
Intermediate Similarity	0.7677	NPC221825
Intermediate Similarity	0.7677	NPC217621
Intermediate Similarity	0.766	NPC231591
Intermediate Similarity	0.764	NPC121800
Intermediate Similarity	0.7629	NPC206764
Intermediate Similarity	0.7614	NPC103488
Intermediate Similarity	0.7609	NPC475710
Intermediate Similarity	0.7576	NPC229242
Intermediate Similarity	0.7529	NPC74458
Intermediate Similarity	0.7528	NPC272260
Intermediate Similarity	0.7528	NPC170484
Intermediate Similarity	0.7525	NPC25458
Intermediate Similarity	0.75	NPC12730
Intermediate Similarity	0.75	NPC54647
Intermediate Similarity	0.75	NPC298023
Intermediate Similarity	0.75	NPC9796
Intermediate Similarity	0.7477	NPC477476
Intermediate Similarity	0.7477	NPC477475
Intermediate Similarity	0.7476	NPC321670
Intermediate Similarity	0.7475	NPC122493
Intermediate Similarity	0.7475	NPC324569
Intermediate Similarity	0.7475	NPC253423
Intermediate Similarity	0.7475	NPC10781
Intermediate Similarity	0.7475	NPC293628
Intermediate Similarity	0.7471	NPC189371
Intermediate Similarity	0.7453	NPC475002
Intermediate Similarity	0.7453	NPC95126
Intermediate Similarity	0.7451	NPC247976
Intermediate Similarity	0.7444	NPC285716
Intermediate Similarity	0.7444	NPC17408
Intermediate Similarity	0.7444	NPC477703
Intermediate Similarity	0.7444	NPC157055
Intermediate Similarity	0.7442	NPC285679
Intermediate Similarity	0.7429	NPC31274
Intermediate Similarity	0.7416	NPC224544
Intermediate Similarity	0.7407	NPC294458
Intermediate Similarity	0.7404	NPC37914
Intermediate Similarity	0.7404	NPC474111
Intermediate Similarity	0.7404	NPC329705
Intermediate Similarity	0.74	NPC175852
Intermediate Similarity	0.74	NPC160548
Intermediate Similarity	0.74	NPC317280
Intermediate Similarity	0.74	NPC210529
Intermediate Similarity	0.74	NPC179411
Intermediate Similarity	0.74	NPC329387
Intermediate Similarity	0.7396	NPC62765
Intermediate Similarity	0.7347	NPC34243
Intermediate Similarity	0.7333	NPC21929
Intermediate Similarity	0.7333	NPC249811
Intermediate Similarity	0.7327	NPC245561
Intermediate Similarity	0.7326	NPC208302
Intermediate Similarity	0.7315	NPC93287
Intermediate Similarity	0.7315	NPC474584
Intermediate Similarity	0.7308	NPC471186
Intermediate Similarity	0.7308	NPC105899
Intermediate Similarity	0.7308	NPC474307
Intermediate Similarity	0.73	NPC289201
Intermediate Similarity	0.7292	NPC220893
Intermediate Similarity	0.7283	NPC121478
Intermediate Similarity	0.7283	NPC230068
Intermediate Similarity	0.7283	NPC73637
Intermediate Similarity	0.7282	NPC160382
Intermediate Similarity	0.7282	NPC471317
Intermediate Similarity	0.7282	NPC255676
Intermediate Similarity	0.7273	NPC9274
Intermediate Similarity	0.7255	NPC52472
Intermediate Similarity	0.7255	NPC469481
Intermediate Similarity	0.7253	NPC184030
Intermediate Similarity	0.7253	NPC190567
Intermediate Similarity	0.7253	NPC164449
Intermediate Similarity	0.7248	NPC471721
Intermediate Similarity	0.7241	NPC271437
Intermediate Similarity	0.7238	NPC475905
Intermediate Similarity	0.7238	NPC25385
Intermediate Similarity	0.7238	NPC100767
Intermediate Similarity	0.7238	NPC477251
Intermediate Similarity	0.7238	NPC193640
Intermediate Similarity	0.7234	NPC123476
Intermediate Similarity	0.7228	NPC322598
Intermediate Similarity	0.7228	NPC145052
Intermediate Similarity	0.7222	NPC137847
Intermediate Similarity	0.7222	NPC66208
Intermediate Similarity	0.7222	NPC76455
Intermediate Similarity	0.72	NPC61944
Intermediate Similarity	0.7188	NPC325441
Intermediate Similarity	0.7184	NPC284477
Intermediate Similarity	0.7182	NPC221275
Intermediate Similarity	0.7159	NPC108218
Intermediate Similarity	0.7159	NPC208075
Intermediate Similarity	0.7158	NPC318107
Intermediate Similarity	0.7157	NPC146351
Intermediate Similarity	0.7157	NPC228435
Intermediate Similarity	0.7157	NPC476042
Intermediate Similarity	0.7157	NPC325497
Intermediate Similarity	0.7156	NPC306977
Intermediate Similarity	0.7156	NPC287055
Intermediate Similarity	0.7156	NPC242957
Intermediate Similarity	0.7156	NPC206414
Intermediate Similarity	0.7143	NPC45794
Intermediate Similarity	0.7143	NPC300205
Intermediate Similarity	0.7143	NPC139901
Intermediate Similarity	0.7143	NPC67043
Intermediate Similarity	0.7143	NPC151405
Intermediate Similarity	0.7129	NPC133135
Intermediate Similarity	0.7129	NPC251579
Intermediate Similarity	0.7129	NPC270654
Intermediate Similarity	0.7129	NPC240042
Intermediate Similarity	0.7128	NPC44546
Intermediate Similarity	0.7115	NPC164859
Intermediate Similarity	0.7115	NPC13426
Intermediate Similarity	0.7111	NPC329318
Intermediate Similarity	0.7103	NPC475282
Intermediate Similarity	0.7103	NPC469636
Intermediate Similarity	0.71	NPC130398
Intermediate Similarity	0.7091	NPC153053
Intermediate Similarity	0.7087	NPC282895
Intermediate Similarity	0.7087	NPC158623
Intermediate Similarity	0.7087	NPC473325
Intermediate Similarity	0.7083	NPC89377
Intermediate Similarity	0.7083	NPC69057
Intermediate Similarity	0.7083	NPC194326
Intermediate Similarity	0.708	NPC310467
Intermediate Similarity	0.7079	NPC206800
Intermediate Similarity	0.7079	NPC32203
Intermediate Similarity	0.7075	NPC191215
Intermediate Similarity	0.7075	NPC274089
Intermediate Similarity	0.7075	NPC327481
Intermediate Similarity	0.7071	NPC1682
Intermediate Similarity	0.7071	NPC188844
Intermediate Similarity	0.7065	NPC164086
Intermediate Similarity	0.7064	NPC474689
Intermediate Similarity	0.7064	NPC82899
Intermediate Similarity	0.7064	NPC270699
Intermediate Similarity	0.7064	NPC218855
Intermediate Similarity	0.7059	NPC225060
Intermediate Similarity	0.7059	NPC35448
Intermediate Similarity	0.7059	NPC260000
Intermediate Similarity	0.7059	NPC78701
Intermediate Similarity	0.7054	NPC212891
Intermediate Similarity	0.7053	NPC99482
Intermediate Similarity	0.7048	NPC472222
Intermediate Similarity	0.7048	NPC472221
Intermediate Similarity	0.7048	NPC8931
Intermediate Similarity	0.7048	NPC120693
Intermediate Similarity	0.7048	NPC261573

Drug Structure

NPD5347 OpenBabel08211706322D 26 26 0 0 1 0 0 0 0 0999 V2000 -8.6603 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -8.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -9.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -8.5000 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 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 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -7.5000 0.0000 C 0 0 2 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 -6.9282 -6.0000 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 -6.0622 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 1 0 0 0 0 12 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 20 2 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 1 0 0 0 0 19 1 1 1 0 0 0 21 23 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 25 26 1 0 0 0 0 M ISO 1 23 123 M END $$$$

External Identifiers

TTD	DNCL001884
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	70693547
ChEBI
CAS Number

Drug Properties

Molecular Weight	458.17
ALogP	-1.2135
MLogP	3.55
XLogP	10.564
HDA	2
HBD	1
Rotatable Bonds	18
TPSA	37.3
RO5 Violation	2