Natural Product: NPC147847

Natural Product ID:  NPC147847
Common Name:   Purealidin Q
IUPAC Name:   (5S,6R)-7,9-dibromo-N-[2-[2,6-dibromo-4-[3-(dimethylamino)propoxy]phenyl]ethyl]-6-hydroxy-8-methoxy-1-oxa-2-azaspiro[4.5]deca-2,7,9-triene-3-carboxamide
Synonyms:   Purealidin Q
Molecular Formula:   C23H27Br4N3O5
Standard InCHIKey:  PCMARHTYEWEKDU-JTHBVZDNSA-N
Standard InCHI:  InChI=1S/C23H27Br4N3O5/c1-30(2)7-4-8-34-13-9-15(24)14(16(25)10-13)5-6-28-22(32)18-12-23(35-29-18)11-17(26)20(33-3)19(27)21(23)31/h9-11,21,31H,4-8,12H2,1-3H3,(H,28,32)/t21-,23+/m0/s1
Canonical SMILES:  COC1=C(Br)[C@@H]([C@]2(C=C1Br)ON=C(C2)C(=O)NCCc1c(Br)cc(cc1Br)OCCCN(C)C)O
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO33394 druinella sp. Species NA NA Fujian, China PMID[12502317]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 = 0.95 ug/ml 4020828
NPT179 Cell Line A2780 Homo sapiens ID50 = 2.54 ug/ml 19161316
NPT111 Cell Line K562 Homo sapiens ID50 = 1.49 ug/ml 15104485
NPT91 Cell Line KB Homo sapiens IC50 = 1.2 ug/ml 10560729

  Similar Natural Products in NPASS

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

●  The left chart: Distribution of similarity level between NPC147847 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.994 High Similarity NPC174607
0.9415 High Similarity NPC259071
0.9415 High Similarity NPC77435
0.9096 High Similarity NPC227953
0.9045 High Similarity NPC202866
0.8547 High Similarity NPC121571
0.8547 High Similarity NPC8093
0.837 Intermediate Similarity NPC471338
0.837 Intermediate Similarity NPC474678
0.8343 Intermediate Similarity NPC477255
0.8324 Intermediate Similarity NPC475843
0.8232 Intermediate Similarity NPC477254
0.8105 Intermediate Similarity NPC471337
0.801 Intermediate Similarity NPC123140
0.7817 Intermediate Similarity NPC471336
0.7817 Intermediate Similarity NPC470746
0.7727 Intermediate Similarity NPC471339
0.7571 Intermediate Similarity NPC156311
0.7549 Intermediate Similarity NPC471335
0.7345 Intermediate Similarity NPC258222
0.7303 Intermediate Similarity NPC47672
0.7303 Intermediate Similarity NPC469711
0.7288 Intermediate Similarity NPC76412
0.7278 Intermediate Similarity NPC233926
0.7247 Intermediate Similarity NPC109968
0.7231 Intermediate Similarity NPC248822
0.7168 Intermediate Similarity NPC128877
0.7143 Intermediate Similarity NPC308571
0.7107 Intermediate Similarity NPC102245
0.7102 Intermediate Similarity NPC78530
0.703 Intermediate Similarity NPC473450
0.702 Intermediate Similarity NPC64066
0.7006 Intermediate Similarity NPC135349
0.6983 Remote Similarity NPC296085
0.6983 Remote Similarity NPC71629
0.6954 Remote Similarity NPC246591
0.6919 Remote Similarity NPC283207
0.6836 Remote Similarity NPC470709
0.6834 Remote Similarity NPC230539
0.6821 Remote Similarity NPC247018
0.6821 Remote Similarity NPC97870
0.6821 Remote Similarity NPC307123
0.6818 Remote Similarity NPC96275
0.6818 Remote Similarity NPC80337
0.6818 Remote Similarity NPC474673
0.6816 Remote Similarity NPC470472
0.68 Remote Similarity NPC470471
0.6798 Remote Similarity NPC474128
0.6782 Remote Similarity NPC80514
0.6772 Remote Similarity NPC254700
0.6734 Remote Similarity NPC473892
0.6734 Remote Similarity NPC475658
0.6734 Remote Similarity NPC471591
0.6723 Remote Similarity NPC470470
0.6717 Remote Similarity NPC138083
0.67 Remote Similarity NPC82741
0.67 Remote Similarity NPC141405
0.67 Remote Similarity NPC473409
0.6667 Remote Similarity NPC110131
0.6667 Remote Similarity NPC226001
0.6667 Remote Similarity NPC143450
0.6667 Remote Similarity NPC324081
0.6633 Remote Similarity NPC207819
0.6633 Remote Similarity NPC298981
0.6633 Remote Similarity NPC110454
0.6633 Remote Similarity NPC126128
0.6633 Remote Similarity NPC473462
0.6613 Remote Similarity NPC476268
0.6608 Remote Similarity NPC272463
0.66 Remote Similarity NPC49172
0.66 Remote Similarity NPC276120
0.6597 Remote Similarity NPC469479
0.6591 Remote Similarity NPC169766
0.6591 Remote Similarity NPC132308
0.6582 Remote Similarity NPC469979
0.6573 Remote Similarity NPC470249
0.6569 Remote Similarity NPC65714
0.6566 Remote Similarity NPC475396
0.655 Remote Similarity NPC299806
0.655 Remote Similarity NPC315542
0.6546 Remote Similarity NPC89831
0.6537 Remote Similarity NPC469721
0.6533 Remote Similarity NPC74618
0.6533 Remote Similarity NPC301941
0.6533 Remote Similarity NPC214188
0.6531 Remote Similarity NPC225130
0.6528 Remote Similarity NPC280022
0.6519 Remote Similarity NPC204546
0.6517 Remote Similarity NPC235633
0.6515 Remote Similarity NPC32064
0.6508 Remote Similarity NPC287757
0.6508 Remote Similarity NPC319320
0.6495 Remote Similarity NPC196091
0.6495 Remote Similarity NPC475123
0.6495 Remote Similarity NPC475204
0.6495 Remote Similarity NPC471568
0.6495 Remote Similarity NPC46009
0.6495 Remote Similarity NPC473693
0.6494 Remote Similarity NPC477220
0.648 Remote Similarity NPC470248
0.648 Remote Similarity NPC164608
0.648 Remote Similarity NPC471165
0.6474 Remote Similarity NPC320242
0.6473 Remote Similarity NPC469731
0.6473 Remote Similarity NPC471592
0.6459 Remote Similarity NPC242728
0.6447 Remote Similarity NPC50016
0.6443 Remote Similarity NPC186617
0.6443 Remote Similarity NPC469505
0.6441 Remote Similarity NPC470392
0.6432 Remote Similarity NPC290534
0.6429 Remote Similarity NPC273755
0.6425 Remote Similarity NPC196708
0.6422 Remote Similarity NPC174122
0.6422 Remote Similarity NPC64140
0.6416 Remote Similarity NPC1702
0.6416 Remote Similarity NPC158672
0.6404 Remote Similarity NPC144823
0.6404 Remote Similarity NPC94862
0.6392 Remote Similarity NPC473502
0.639 Remote Similarity NPC473378
0.639 Remote Similarity NPC473407
0.6386 Remote Similarity NPC206061
0.6382 Remote Similarity NPC119652
0.6382 Remote Similarity NPC97526
0.6381 Remote Similarity NPC477551
0.6378 Remote Similarity NPC9373
0.6374 Remote Similarity NPC66855
0.6373 Remote Similarity NPC472923
0.6373 Remote Similarity NPC124626
0.6373 Remote Similarity NPC63931
0.6373 Remote Similarity NPC234069
0.6368 Remote Similarity NPC56635
0.6364 Remote Similarity NPC477552
0.6364 Remote Similarity NPC477550
0.6364 Remote Similarity NPC283079
0.6355 Remote Similarity NPC79130
0.6349 Remote Similarity NPC256689
0.6349 Remote Similarity NPC123011
0.6346 Remote Similarity NPC308709
0.6345 Remote Similarity NPC306804
0.6344 Remote Similarity NPC132771
0.6343 Remote Similarity NPC197125
0.6343 Remote Similarity NPC218323
0.6341 Remote Similarity NPC61332
0.6341 Remote Similarity NPC240130
0.6338 Remote Similarity NPC14339
0.633 Remote Similarity NPC56685
0.6328 Remote Similarity NPC474087
0.6328 Remote Similarity NPC135173
0.6327 Remote Similarity NPC40234
0.6324 Remote Similarity NPC119569
0.6324 Remote Similarity NPC4910
0.6319 Remote Similarity NPC470886
0.6318 Remote Similarity NPC473404
0.6316 Remote Similarity NPC144314
0.6313 Remote Similarity NPC92235
0.6313 Remote Similarity NPC26108
0.6313 Remote Similarity NPC473354
0.631 Remote Similarity NPC20755
0.6301 Remote Similarity NPC313173
0.63 Remote Similarity NPC45037
0.63 Remote Similarity NPC475421
0.6298 Remote Similarity NPC106606
0.6296 Remote Similarity NPC293347
0.6294 Remote Similarity NPC328494
0.6293 Remote Similarity NPC102959
0.6292 Remote Similarity NPC473724
0.6292 Remote Similarity NPC475735
0.629 Remote Similarity NPC313414
0.629 Remote Similarity NPC189908
0.6289 Remote Similarity NPC158900
0.6286 Remote Similarity NPC50548
0.6286 Remote Similarity NPC141739
0.6286 Remote Similarity NPC136112
0.6284 Remote Similarity NPC212850
0.6284 Remote Similarity NPC189724
0.6284 Remote Similarity NPC251439
0.6284 Remote Similarity NPC83289
0.6279 Remote Similarity NPC194699
0.6279 Remote Similarity NPC219350
0.6274 Remote Similarity NPC156055
0.627 Remote Similarity NPC473804
0.6269 Remote Similarity NPC475120
0.6268 Remote Similarity NPC149962
0.6267 Remote Similarity NPC14390
0.6264 Remote Similarity NPC473261
0.6264 Remote Similarity NPC213471
0.6264 Remote Similarity NPC473262
0.6264 Remote Similarity NPC202166
0.6264 Remote Similarity NPC300912
0.6263 Remote Similarity NPC137627
0.6263 Remote Similarity NPC244509
0.6262 Remote Similarity NPC477666
0.6262 Remote Similarity NPC29531
0.6262 Remote Similarity NPC60516
0.6262 Remote Similarity NPC81845
0.6257 Remote Similarity NPC245974
0.6256 Remote Similarity NPC61004
0.6256 Remote Similarity NPC326027

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC147847 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6995 Remote Similarity NPD5192 Clinical (unspecified phase)
0.6821 Remote Similarity NPD1423 Approved
0.6789 Remote Similarity NPD7485 Phase 3
0.6789 Remote Similarity NPD7484 Phase 3
0.678 Remote Similarity NPD2240 Approved
0.678 Remote Similarity NPD2239 Approved
0.6776 Remote Similarity NPD7131 Phase 3
0.676 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6685 Remote Similarity NPD1725 Approved
0.6667 Remote Similarity NPD7608 Discontinued
0.6667 Remote Similarity NPD6377 Clinical (unspecified phase)
0.6634 Remote Similarity NPD5525 Clinical (unspecified phase)
0.6632 Remote Similarity NPD8031 Discontinued
0.6592 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6576 Remote Similarity NPD3536 Discontinued
0.6575 Remote Similarity NPD2460 Phase 3
0.6575 Remote Similarity NPD2458 Approved
0.6575 Remote Similarity NPD4162 Approved
0.6575 Remote Similarity NPD2459 Approved
0.6567 Remote Similarity NPD3863 Clinical (unspecified phase)
0.6557 Remote Similarity NPD3281 Clinical (unspecified phase)
0.6543 Remote Similarity NPD2541 Clinical (unspecified phase)
0.6534 Remote Similarity NPD2245 Discovery
0.652 Remote Similarity NPD5165 Clinical (unspecified phase)
0.6517 Remote Similarity NPD3054 Approved
0.6517 Remote Similarity NPD3052 Approved
0.6505 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6488 Remote Similarity NPD4466 Phase 1
0.6486 Remote Similarity NPD2874 Phase 2
0.6486 Remote Similarity NPD3985 Discontinued
0.6477 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6477 Remote Similarity NPD2041 Clinical (unspecified phase)
0.6477 Remote Similarity NPD2042 Clinical (unspecified phase)
0.6474 Remote Similarity NPD1820 Approved
0.6474 Remote Similarity NPD1817 Approved
0.6474 Remote Similarity NPD1770 Clinical (unspecified phase)
0.6474 Remote Similarity NPD1819 Approved
0.6474 Remote Similarity NPD1818 Approved
0.6455 Remote Similarity NPD7118 Clinical (unspecified phase)
0.6452 Remote Similarity NPD1975 Clinical (unspecified phase)
0.6432 Remote Similarity NPD6087 Phase 1
0.6429 Remote Similarity NPD3451 Clinical (unspecified phase)
0.6429 Remote Similarity NPD3655 Clinical (unspecified phase)
0.642 Remote Similarity NPD3166 Approved
0.642 Remote Similarity NPD3180 Approved
0.642 Remote Similarity NPD3179 Approved
0.642 Remote Similarity NPD3164 Approved
0.642 Remote Similarity NPD5163 Phase 2
0.642 Remote Similarity NPD3165 Approved
0.642 Remote Similarity NPD3167 Approved
0.641 Remote Similarity NPD4010 Discontinued
0.6398 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6398 Remote Similarity NPD6419 Discontinued
0.6392 Remote Similarity NPD2904 Discontinued
0.6387 Remote Similarity NPD5772 Approved
0.6387 Remote Similarity NPD5773 Approved
0.6383 Remote Similarity NPD3686 Approved
0.6383 Remote Similarity NPD3687 Approved
0.6373 Remote Similarity NPD1307 Phase 2
0.6373 Remote Similarity NPD1309 Phase 2
0.6368 Remote Similarity NPD6677 Suspended
0.6368 Remote Similarity NPD7132 Clinical (unspecified phase)
0.6364 Remote Similarity NPD2822 Clinical (unspecified phase)
0.6349 Remote Similarity NPD824 Approved
0.6345 Remote Similarity NPD4575 Clinical (unspecified phase)
0.634 Remote Similarity NPD6315 Phase 2
0.634 Remote Similarity NPD6862 Phase 2
0.6339 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6335 Remote Similarity NPD5356 Approved
0.6335 Remote Similarity NPD5355 Approved
0.6333 Remote Similarity NPD7810 Phase 3
0.6333 Remote Similarity NPD7811 Phase 3
0.6332 Remote Similarity NPD6042 Phase 2
0.6332 Remote Similarity NPD42 Phase 2
0.633 Remote Similarity NPD1670 Discontinued
0.6313 Remote Similarity NPD5605 Phase 2
0.631 Remote Similarity NPD3158 Phase 1
0.631 Remote Similarity NPD3157 Approved
0.6305 Remote Similarity NPD6851 Approved
0.6305 Remote Similarity NPD6853 Approved
0.6304 Remote Similarity NPD3060 Approved
0.6302 Remote Similarity NPD3465 Clinical (unspecified phase)
0.63 Remote Similarity NPD5557 Phase 1
0.6298 Remote Similarity NPD4413 Clinical (unspecified phase)
0.6296 Remote Similarity NPD4124 Clinical (unspecified phase)
0.629 Remote Similarity NPD5295 Discontinued
0.6286 Remote Similarity NPD1794 Approved
0.6284 Remote Similarity NPD3656 Approved
0.6283 Remote Similarity NPD6072 Discontinued
0.6277 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6277 Remote Similarity NPD52 Approved
0.6277 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6277 Remote Similarity NPD7526 Approved
0.6275 Remote Similarity NPD3154 Approved
0.6275 Remote Similarity NPD3153 Approved
0.6269 Remote Similarity NPD6297 Approved
0.6269 Remote Similarity NPD5967 Approved
0.6269 Remote Similarity NPD7318 Phase 3
0.6263 Remote Similarity NPD2651 Approved
0.6263 Remote Similarity NPD2649 Approved
0.6257 Remote Similarity NPD3163 Approved
0.6257 Remote Similarity NPD3162 Approved
0.6256 Remote Similarity NPD8245 Clinical (unspecified phase)
0.625 Remote Similarity NPD4018 Clinical (unspecified phase)
0.625 Remote Similarity NPD7153 Discontinued
0.6243 Remote Similarity NPD6662 Clinical (unspecified phase)
0.6238 Remote Similarity NPD7038 Approved
0.6238 Remote Similarity NPD7039 Approved
0.6238 Remote Similarity NPD1298 Discontinued
0.6231 Remote Similarity NPD3366 Approved
0.623 Remote Similarity NPD1337 Clinical (unspecified phase)
0.623 Remote Similarity NPD2592 Discontinued
0.623 Remote Similarity NPD2161 Phase 2
0.6223 Remote Similarity NPD4662 Approved
0.6223 Remote Similarity NPD7019 Approved
0.6223 Remote Similarity NPD4661 Approved
0.6223 Remote Similarity NPD1771 Clinical (unspecified phase)
0.6223 Remote Similarity NPD7020 Approved
0.6222 Remote Similarity NPD3597 Clinical (unspecified phase)
0.6222 Remote Similarity NPD3140 Approved
0.6222 Remote Similarity NPD3142 Approved
0.6218 Remote Similarity NPD7972 Discontinued
0.6214 Remote Similarity NPD6608 Clinical (unspecified phase)
0.6212 Remote Similarity NPD5137 Approved
0.62 Remote Similarity NPD6620 Discovery
0.62 Remote Similarity NPD3909 Discontinued
0.619 Remote Similarity NPD7613 Discontinued
0.618 Remote Similarity NPD2614 Approved
0.6171 Remote Similarity NPD2428 Approved
0.6171 Remote Similarity NPD2429 Approved
0.6171 Remote Similarity NPD3676 Clinical (unspecified phase)
0.6168 Remote Similarity NPD4971 Clinical (unspecified phase)
0.6168 Remote Similarity NPD6863 Phase 2
0.6167 Remote Similarity NPD5745 Approved
0.6166 Remote Similarity NPD7577 Discontinued
0.6166 Remote Similarity NPD7317 Phase 3
0.6165 Remote Similarity NPD6089 Clinical (unspecified phase)
0.6154 Remote Similarity NPD2653 Approved
0.615 Remote Similarity NPD3692 Discontinued
0.615 Remote Similarity NPD2677 Approved
0.6146 Remote Similarity NPD6875 Approved
0.6146 Remote Similarity NPD6876 Approved
0.6145 Remote Similarity NPD3136 Phase 2
0.6142 Remote Similarity NPD4666 Phase 3
0.6141 Remote Similarity NPD3156 Discontinued
0.6134 Remote Similarity NPD2978 Approved
0.6134 Remote Similarity NPD2977 Approved
0.6131 Remote Similarity NPD2215 Approved
0.6131 Remote Similarity NPD8051 Clinical (unspecified phase)
0.6131 Remote Similarity NPD2216 Approved
0.6131 Remote Similarity NPD2388 Discontinued
0.6129 Remote Similarity NPD5062 Approved
0.6129 Remote Similarity NPD5061 Approved
0.6127 Remote Similarity NPD7190 Clinical (unspecified phase)
0.6127 Remote Similarity NPD2554 Approved
0.6127 Remote Similarity NPD2556 Approved
0.6124 Remote Similarity NPD2250 Discontinued
0.612 Remote Similarity NPD743 Approved
0.6119 Remote Similarity NPD5940 Clinical (unspecified phase)
0.6117 Remote Similarity NPD6667 Approved
0.6117 Remote Similarity NPD6666 Approved
0.6114 Remote Similarity NPD7109 Clinical (unspecified phase)
0.6114 Remote Similarity NPD7110 Phase 1
0.6114 Remote Similarity NPD2231 Phase 2
0.6114 Remote Similarity NPD2235 Phase 2
0.6111 Remote Similarity NPD3511 Discontinued
0.6108 Remote Similarity NPD3823 Discontinued
0.6105 Remote Similarity NPD2186 Approved
0.6096 Remote Similarity NPD1662 Clinical (unspecified phase)
0.6094 Remote Similarity NPD3866 Clinical (unspecified phase)
0.6094 Remote Similarity NPD6523 Clinical (unspecified phase)
0.6091 Remote Similarity NPD5709 Phase 3
0.6087 Remote Similarity NPD2154 Approved
0.6087 Remote Similarity NPD2155 Approved
0.6087 Remote Similarity NPD2156 Approved
0.6077 Remote Similarity NPD840 Approved
0.6077 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6077 Remote Similarity NPD839 Approved
0.607 Remote Similarity NPD8059 Phase 3
0.607 Remote Similarity NPD8058 Clinical (unspecified phase)
0.6064 Remote Similarity NPD5160 Discontinued
0.6062 Remote Similarity NPD3679 Phase 2
0.6058 Remote Similarity NPD3490 Discontinued
0.6056 Remote Similarity NPD9718 Approved
0.6056 Remote Similarity NPD5746 Approved
0.6051 Remote Similarity NPD6668 Clinical (unspecified phase)
0.605 Remote Similarity NPD6687 Approved
0.605 Remote Similarity NPD6688 Approved
0.6049 Remote Similarity NPD3936 Clinical (unspecified phase)
0.6049 Remote Similarity NPD4419 Clinical (unspecified phase)
0.6042 Remote Similarity NPD5267 Discontinued
0.6042 Remote Similarity NPD4210 Discontinued
0.6036 Remote Similarity NPD821 Approved
0.6034 Remote Similarity NPD2667 Approved
0.6034 Remote Similarity NPD2668 Approved
0.6034 Remote Similarity NPD5266 Clinical (unspecified phase)
0.603 Remote Similarity NPD6107 Approved
0.6021 Remote Similarity NPD6390 Discontinued
0.6019 Remote Similarity NPD7316 Discontinued
0.6019 Remote Similarity NPD6181 Discontinued

Structure

External Identifiers

PubChem CID   44567126
ChEMBL   CHEMBL464837
ZINC  

Physicochemical Properties

Molecular Weight:  740.87
ALogP:  1.5308
MLogP:  2.67
XLogP:  4.352
# Rotatable Bonds:  19
Polar Surface Area:  92.62
# H-Bond Aceptor:  5
# H-Bond Donor:  2
# Rings:  3
# Heavy Atoms:  35

Download Data

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Structure MOL file  
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Biological Activities  
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