NPASS drugs

Drug Information

Drug ID:	NPD7344
Drug Name:	131I-CLR-1404
Molecular Formula:	C29H53INO4P
Canonical SMILES:	[131I]c1ccc(cc1)CCCCCCCCCCCCCCCCCCOP(=O)(OCC[N+](C)(C)C)[O-]
Standard InCHI:	InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/i30+4
Standard InCHIKey:	ZOAIEFWMQLYMTF-YRKXUXMHSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7344

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	64
0.1-0.2	731
0.2-0.3	3446
0.3-0.4	14765
0.4-0.5	9759
0.5-0.6	1902
0.6-0.7	220
0.7-0.8	3
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	0.7238	NPC316797
Intermediate Similarity	0.7087	NPC58674
Intermediate Similarity	0.7019	NPC25565
Remote Similarity	0.6952	NPC475439
Remote Similarity	0.6952	NPC473501
Remote Similarity	0.6916	NPC214200
Remote Similarity	0.6916	NPC228400
Remote Similarity	0.6887	NPC322598
Remote Similarity	0.6881	NPC113326
Remote Similarity	0.6881	NPC88267
Remote Similarity	0.6881	NPC224610
Remote Similarity	0.6881	NPC194390
Remote Similarity	0.6863	NPC74936
Remote Similarity	0.6863	NPC141139
Remote Similarity	0.6863	NPC471307
Remote Similarity	0.6863	NPC78041
Remote Similarity	0.6863	NPC209764
Remote Similarity	0.6863	NPC159178
Remote Similarity	0.6863	NPC121872
Remote Similarity	0.6804	NPC231986
Remote Similarity	0.6765	NPC470877
Remote Similarity	0.6739	NPC208302
Remote Similarity	0.6735	NPC121478
Remote Similarity	0.6735	NPC73637
Remote Similarity	0.6701	NPC184030
Remote Similarity	0.6701	NPC164449
Remote Similarity	0.6701	NPC309279
Remote Similarity	0.67	NPC475710
Remote Similarity	0.67	NPC3210
Remote Similarity	0.6699	NPC172128
Remote Similarity	0.6667	NPC477770
Remote Similarity	0.6667	NPC471309
Remote Similarity	0.6667	NPC224544
Remote Similarity	0.6667	NPC325441
Remote Similarity	0.6604	NPC161972
Remote Similarity	0.6604	NPC303045
Remote Similarity	0.6598	NPC170484
Remote Similarity	0.6596	NPC108218
Remote Similarity	0.6579	NPC65855
Remote Similarity	0.6579	NPC292758
Remote Similarity	0.6571	NPC265521
Remote Similarity	0.6566	NPC14326
Remote Similarity	0.6566	NPC103387
Remote Similarity	0.6566	NPC323103
Remote Similarity	0.6545	NPC327226
Remote Similarity	0.6538	NPC258627
Remote Similarity	0.6535	NPC99482
Remote Similarity	0.6531	NPC121800
Remote Similarity	0.6526	NPC189371
Remote Similarity	0.6509	NPC474974
Remote Similarity	0.65	NPC270507
Remote Similarity	0.6481	NPC311242
Remote Similarity	0.6477	NPC210849
Remote Similarity	0.6476	NPC245259
Remote Similarity	0.6476	NPC226438
Remote Similarity	0.6458	NPC271642
Remote Similarity	0.6455	NPC469457
Remote Similarity	0.6442	NPC231591
Remote Similarity	0.6436	NPC95429
Remote Similarity	0.6436	NPC304538
Remote Similarity	0.6435	NPC158854
Remote Similarity	0.6429	NPC304761
Remote Similarity	0.6429	NPC150254
Remote Similarity	0.6429	NPC147000
Remote Similarity	0.6429	NPC226778
Remote Similarity	0.6408	NPC471638
Remote Similarity	0.64	NPC475199
Remote Similarity	0.64	NPC283012
Remote Similarity	0.6393	NPC476990
Remote Similarity	0.6381	NPC316108
Remote Similarity	0.6372	NPC476198
Remote Similarity	0.6372	NPC211551
Remote Similarity	0.6364	NPC192623
Remote Similarity	0.6364	NPC475573
Remote Similarity	0.6364	NPC475289
Remote Similarity	0.6364	NPC328178
Remote Similarity	0.6356	NPC276949
Remote Similarity	0.6356	NPC35850
Remote Similarity	0.6354	NPC98976
Remote Similarity	0.6346	NPC12429
Remote Similarity	0.6341	NPC202521
Remote Similarity	0.6339	NPC471317
Remote Similarity	0.6337	NPC44830
Remote Similarity	0.6337	NPC474088
Remote Similarity	0.6333	NPC470544
Remote Similarity	0.6325	NPC269340
Remote Similarity	0.6303	NPC33742
Remote Similarity	0.6296	NPC215351
Remote Similarity	0.6296	NPC20142
Remote Similarity	0.629	NPC252878
Remote Similarity	0.6289	NPC139658
Remote Similarity	0.6286	NPC1793
Remote Similarity	0.6281	NPC470545
Remote Similarity	0.6275	NPC133162
Remote Similarity	0.6273	NPC164514
Remote Similarity	0.6273	NPC108606
Remote Similarity	0.6273	NPC226096
Remote Similarity	0.6273	NPC290515
Remote Similarity	0.6273	NPC303611
Remote Similarity	0.627	NPC477248
Remote Similarity	0.627	NPC477249
Remote Similarity	0.6263	NPC469894
Remote Similarity	0.625	NPC473031
Remote Similarity	0.625	NPC198747
Remote Similarity	0.624	NPC46427
Remote Similarity	0.624	NPC6975
Remote Similarity	0.6238	NPC329319
Remote Similarity	0.6238	NPC106313
Remote Similarity	0.6238	NPC87299
Remote Similarity	0.6238	NPC99394
Remote Similarity	0.6238	NPC103326
Remote Similarity	0.623	NPC310467
Remote Similarity	0.623	NPC470546
Remote Similarity	0.6228	NPC67043
Remote Similarity	0.6226	NPC84288
Remote Similarity	0.6216	NPC12730
Remote Similarity	0.6214	NPC294134
Remote Similarity	0.6195	NPC202613
Remote Similarity	0.6195	NPC471310
Remote Similarity	0.6186	NPC276699
Remote Similarity	0.6182	NPC33168
Remote Similarity	0.6176	NPC288903
Remote Similarity	0.6176	NPC172984
Remote Similarity	0.6168	NPC141607
Remote Similarity	0.6168	NPC220596
Remote Similarity	0.6168	NPC187725
Remote Similarity	0.6154	NPC203076
Remote Similarity	0.6154	NPC474211
Remote Similarity	0.6154	NPC93843
Remote Similarity	0.6154	NPC24777
Remote Similarity	0.6148	NPC169328
Remote Similarity	0.6146	NPC244738
Remote Similarity	0.6139	NPC117180
Remote Similarity	0.6139	NPC133050
Remote Similarity	0.6136	NPC212114
Remote Similarity	0.6136	NPC120441
Remote Similarity	0.6136	NPC65873
Remote Similarity	0.6136	NPC300345
Remote Similarity	0.6134	NPC474584
Remote Similarity	0.6132	NPC9822
Remote Similarity	0.6129	NPC190663
Remote Similarity	0.6129	NPC478016
Remote Similarity	0.6129	NPC478015
Remote Similarity	0.6129	NPC478014
Remote Similarity	0.6111	NPC248705
Remote Similarity	0.6111	NPC135924
Remote Similarity	0.6111	NPC473661
Remote Similarity	0.6111	NPC54368
Remote Similarity	0.6111	NPC150196
Remote Similarity	0.6106	NPC318154
Remote Similarity	0.6105	NPC229235
Remote Similarity	0.6102	NPC474149
Remote Similarity	0.6102	NPC323007
Remote Similarity	0.6098	NPC237420
Remote Similarity	0.6095	NPC53492
Remote Similarity	0.6095	NPC17497
Remote Similarity	0.6095	NPC305602
Remote Similarity	0.6095	NPC211237
Remote Similarity	0.6094	NPC136453
Remote Similarity	0.6091	NPC3371
Remote Similarity	0.6087	NPC155172
Remote Similarity	0.6087	NPC32312
Remote Similarity	0.6087	NPC198023
Remote Similarity	0.6082	NPC122327
Remote Similarity	0.6082	NPC112609
Remote Similarity	0.6082	NPC113000
Remote Similarity	0.6075	NPC213156
Remote Similarity	0.6075	NPC240108
Remote Similarity	0.6064	NPC78954
Remote Similarity	0.6064	NPC239931
Remote Similarity	0.6064	NPC82770
Remote Similarity	0.6063	NPC307020
Remote Similarity	0.6063	NPC222466
Remote Similarity	0.6061	NPC290638
Remote Similarity	0.6061	NPC66655
Remote Similarity	0.6061	NPC298023
Remote Similarity	0.6058	NPC474354
Remote Similarity	0.6058	NPC58616
Remote Similarity	0.6055	NPC23453
Remote Similarity	0.6047	NPC319766
Remote Similarity	0.6047	NPC152850
Remote Similarity	0.6047	NPC239990
Remote Similarity	0.6047	NPC89923
Remote Similarity	0.6047	NPC71933
Remote Similarity	0.6047	NPC105114
Remote Similarity	0.6044	NPC29680
Remote Similarity	0.6044	NPC22786
Remote Similarity	0.6042	NPC326200
Remote Similarity	0.604	NPC157055
Remote Similarity	0.604	NPC127343
Remote Similarity	0.6038	NPC304760
Remote Similarity	0.6036	NPC122493
Remote Similarity	0.6036	NPC10781
Remote Similarity	0.6036	NPC477767
Remote Similarity	0.6036	NPC293628
Remote Similarity	0.6036	NPC324569
Remote Similarity	0.6034	NPC327481
Remote Similarity	0.6032	NPC160493
Remote Similarity	0.6023	NPC198841
Remote Similarity	0.6023	NPC269586

Drug Structure

NPD7344 OpenBabel08211711362D 36 36 0 0 0 0 0 0 0 0999 V2000 0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 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 12.5263 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6603 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3923 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7942 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.2583 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9282 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.1244 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0622 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.9904 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1962 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.8564 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3301 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.7224 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4641 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.5885 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.4545 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1865 -1.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3205 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 21.1865 -3.2321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7321 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.3205 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.0526 -2.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 22.9186 -3.2321 0.0000 I 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1340 -2.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5981 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 3.8660 -1.2321 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 P 0 0 3 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 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 14 1 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 26 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 28 2 0 0 0 0 22 24 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 24 29 1 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 34 1 0 0 0 0 27 35 1 0 0 0 0 29 30 1 0 0 0 0 32 36 2 0 0 0 0 33 36 1 0 0 0 0 34 36 1 0 0 0 0 35 36 1 0 0 0 0 M ISO 1 30 131 M CHG 2 31 1 33 -1 M END $$$$

External Identifiers

TTD	DIB003844
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	637.28
ALogP	-5.1529
MLogP	3.88
XLogP	10.824
HDA	4
HBD	0
Rotatable Bonds	29
TPSA	68.4
RO5 Violation	2