Natural Product: NPC109968

Natural Product ID:  NPC109968
Common Name:   Purpureamine J
IUPAC Name:   3-[2,6-dibromo-4-[2-[[(2E)-3-(3-bromo-4-methoxyphenyl)-2-hydroxyiminopropanoyl]amino]ethyl]phenoxy]-N,N-dimethylpropan-1-amine oxide
Synonyms:   Purpureamine J
Molecular Formula:   C23H28Br3N3O5
Standard InCHIKey:  FRLHXVVWMAEBOU-VFCFBJKWSA-N
Standard InCHI:  InChI=1S/C23H28Br3N3O5/c1-29(2,32)9-4-10-34-22-18(25)12-16(13-19(22)26)7-8-27-23(30)20(28-31)14-15-5-6-21(33-3)17(24)11-15/h5-6,11-13,31H,4,7-10,14H2,1-3H3,(H,27,30)/b28-20+
Canonical SMILES:  O/N=C(/C(=NCCc1cc(Br)c(c(c1)Br)OCCCN(=O)(C)C)O)Cc1ccc(c(c1)Br)OC
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
NPT111 Cell Line K562 Homo sapiens ID50 = 5.97 ug/ml 23398362
NPT179 Cell Line A2780 Homo sapiens ID50 = 6.77 ug/ml 19715320

  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 NPC109968 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
0.9444 High Similarity NPC258222
0.906 High Similarity NPC156311
0.8733 High Similarity NPC47672
0.863 High Similarity NPC474128
0.8562 High Similarity NPC233926
0.8514 High Similarity NPC135349
0.8267 Intermediate Similarity NPC78530
0.8235 Intermediate Similarity NPC76412
0.8169 Intermediate Similarity NPC110131
0.8014 Intermediate Similarity NPC475735
0.7945 Intermediate Similarity NPC474091
0.7756 Intermediate Similarity NPC296085
0.7706 Intermediate Similarity NPC475396
0.7682 Intermediate Similarity NPC470471
0.7643 Intermediate Similarity NPC71629
0.7633 Intermediate Similarity NPC469979
0.7603 Intermediate Similarity NPC272463
0.7588 Intermediate Similarity NPC298981
0.7588 Intermediate Similarity NPC207819
0.7588 Intermediate Similarity NPC473462
0.7588 Intermediate Similarity NPC110454
0.7588 Intermediate Similarity NPC126128
0.7586 Intermediate Similarity NPC473892
0.7586 Intermediate Similarity NPC475658
0.7582 Intermediate Similarity NPC213471
0.7582 Intermediate Similarity NPC470470
0.7582 Intermediate Similarity NPC474673
0.7564 Intermediate Similarity NPC470472
0.7533 Intermediate Similarity NPC473724
0.7529 Intermediate Similarity NPC259071
0.7529 Intermediate Similarity NPC226001
0.7529 Intermediate Similarity NPC77435
0.7516 Intermediate Similarity NPC309667
0.75 Intermediate Similarity NPC477255
0.7483 Intermediate Similarity NPC474753
0.7472 Intermediate Similarity NPC227953
0.7471 Intermediate Similarity NPC225130
0.7457 Intermediate Similarity NPC301941
0.7457 Intermediate Similarity NPC214188
0.7457 Intermediate Similarity NPC74618
0.7443 Intermediate Similarity NPC473409
0.7443 Intermediate Similarity NPC141405
0.7443 Intermediate Similarity NPC82741
0.7434 Intermediate Similarity NPC163810
0.7429 Intermediate Similarity NPC121571
0.7429 Intermediate Similarity NPC8093
0.7414 Intermediate Similarity NPC477254
0.7386 Intermediate Similarity NPC471591
0.7386 Intermediate Similarity NPC120114
0.7386 Intermediate Similarity NPC71888
0.7386 Intermediate Similarity NPC303993
0.7372 Intermediate Similarity NPC212850
0.7372 Intermediate Similarity NPC83289
0.7372 Intermediate Similarity NPC189724
0.7341 Intermediate Similarity NPC290534
0.7333 Intermediate Similarity NPC202866
0.733 Intermediate Similarity NPC49172
0.7308 Intermediate Similarity NPC128877
0.729 Intermediate Similarity NPC474587
0.729 Intermediate Similarity NPC475132
0.7288 Intermediate Similarity NPC144823
0.7278 Intermediate Similarity NPC308571
0.7278 Intermediate Similarity NPC474678
0.7278 Intermediate Similarity NPC471338
0.726 Intermediate Similarity NPC263835
0.7247 Intermediate Similarity NPC147847
0.7244 Intermediate Similarity NPC475293
0.7239 Intermediate Similarity NPC469711
0.7238 Intermediate Similarity NPC469721
0.7238 Intermediate Similarity NPC475843
0.7191 Intermediate Similarity NPC174607
0.7188 Intermediate Similarity NPC247298
0.7184 Intermediate Similarity NPC475615
0.7179 Intermediate Similarity NPC470249
0.7158 Intermediate Similarity NPC469731
0.7143 Intermediate Similarity NPC274732
0.7135 Intermediate Similarity NPC471337
0.7134 Intermediate Similarity NPC197045
0.7124 Intermediate Similarity NPC99280
0.7105 Intermediate Similarity NPC202776
0.7099 Intermediate Similarity NPC245974
0.7097 Intermediate Similarity NPC184465
0.7075 Intermediate Similarity NPC43275
0.7056 Intermediate Similarity NPC470951
0.7043 Intermediate Similarity NPC123140
0.7032 Intermediate Similarity NPC166624
0.7032 Intermediate Similarity NPC470392
0.703 Intermediate Similarity NPC475432
0.7027 Intermediate Similarity NPC321133
0.6968 Remote Similarity NPC11449
0.6966 Remote Similarity NPC475283
0.6966 Remote Similarity NPC152205
0.6962 Remote Similarity NPC470248
0.6923 Remote Similarity NPC471953
0.6923 Remote Similarity NPC247018
0.6923 Remote Similarity NPC97870
0.6923 Remote Similarity NPC307123
0.6908 Remote Similarity NPC95733
0.6908 Remote Similarity NPC62101
0.6885 Remote Similarity NPC248822
0.6875 Remote Similarity NPC471336
0.6875 Remote Similarity NPC470746
0.6875 Remote Similarity NPC40321
0.6864 Remote Similarity NPC473738
0.6863 Remote Similarity NPC29477
0.6846 Remote Similarity NPC256369
0.6842 Remote Similarity NPC211218
0.6832 Remote Similarity NPC470709
0.68 Remote Similarity NPC471308
0.68 Remote Similarity NPC53596
0.68 Remote Similarity NPC17388
0.68 Remote Similarity NPC289330
0.68 Remote Similarity NPC160120
0.6792 Remote Similarity NPC475828
0.6776 Remote Similarity NPC471314
0.6776 Remote Similarity NPC471315
0.6774 Remote Similarity NPC159987
0.6774 Remote Similarity NPC122359
0.6774 Remote Similarity NPC78061
0.6759 Remote Similarity NPC166837
0.6752 Remote Similarity NPC114102
0.6748 Remote Similarity NPC470247
0.6742 Remote Similarity NPC143450
0.6737 Remote Similarity NPC156055
0.6701 Remote Similarity NPC471339
0.6687 Remote Similarity NPC235633
0.6687 Remote Similarity NPC132771
0.6667 Remote Similarity NPC116562
0.6667 Remote Similarity NPC251571
0.6667 Remote Similarity NPC470250
0.6667 Remote Similarity NPC26524
0.6667 Remote Similarity NPC254700
0.6647 Remote Similarity NPC20755
0.6623 Remote Similarity NPC328267
0.6622 Remote Similarity NPC115803
0.6608 Remote Similarity NPC56635
0.6604 Remote Similarity NPC214869
0.6603 Remote Similarity NPC301713
0.6597 Remote Similarity NPC473450
0.6582 Remote Similarity NPC35961
0.6582 Remote Similarity NPC195902
0.6582 Remote Similarity NPC195749
0.6582 Remote Similarity NPC52029
0.6582 Remote Similarity NPC135173
0.6581 Remote Similarity NPC213414
0.6577 Remote Similarity NPC303370
0.6577 Remote Similarity NPC317254
0.6573 Remote Similarity NPC470393
0.6561 Remote Similarity NPC153990
0.6554 Remote Similarity NPC59387
0.655 Remote Similarity NPC471335
0.6548 Remote Similarity NPC115144
0.6548 Remote Similarity NPC277857
0.6538 Remote Similarity NPC320242
0.6536 Remote Similarity NPC83279
0.6528 Remote Similarity NPC231705
0.6527 Remote Similarity NPC313414
0.6519 Remote Similarity NPC155838
0.651 Remote Similarity NPC118202
0.6507 Remote Similarity NPC258056
0.6503 Remote Similarity NPC204848
0.6503 Remote Similarity NPC41473
0.6503 Remote Similarity NPC14600
0.6503 Remote Similarity NPC312770
0.6503 Remote Similarity NPC160607
0.6503 Remote Similarity NPC38079
0.6503 Remote Similarity NPC108875
0.65 Remote Similarity NPC130595
0.65 Remote Similarity NPC93882
0.6497 Remote Similarity NPC218323
0.6494 Remote Similarity NPC123848
0.6494 Remote Similarity NPC475326
0.649 Remote Similarity NPC38458
0.649 Remote Similarity NPC311737
0.649 Remote Similarity NPC323948
0.6474 Remote Similarity NPC236265
0.6471 Remote Similarity NPC41801
0.6463 Remote Similarity NPC299583
0.6463 Remote Similarity NPC474149
0.6463 Remote Similarity NPC473358
0.6463 Remote Similarity NPC210086
0.646 Remote Similarity NPC313737
0.646 Remote Similarity NPC6854
0.646 Remote Similarity NPC169766
0.646 Remote Similarity NPC285078
0.6456 Remote Similarity NPC186898
0.6456 Remote Similarity NPC280736
0.6452 Remote Similarity NPC296202
0.645 Remote Similarity NPC324081
0.6438 Remote Similarity NPC309982
0.6424 Remote Similarity NPC258992
0.6424 Remote Similarity NPC82963
0.642 Remote Similarity NPC218530
0.6416 Remote Similarity NPC212699
0.6416 Remote Similarity NPC207675
0.6415 Remote Similarity NPC283079
0.6412 Remote Similarity NPC471032
0.6412 Remote Similarity NPC470935
0.641 Remote Similarity NPC105999
0.6407 Remote Similarity NPC178466

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC109968 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
0.7415 Intermediate Similarity NPD3676 Clinical (unspecified phase)
0.7183 Intermediate Similarity NPD821 Approved
0.7117 Intermediate Similarity NPD2184 Approved
0.7117 Intermediate Similarity NPD2183 Approved
0.7086 Intermediate Similarity NPD1770 Clinical (unspecified phase)
0.7027 Intermediate Similarity NPD2667 Approved
0.7027 Intermediate Similarity NPD2668 Approved
0.6981 Remote Similarity NPD1725 Approved
0.6923 Remote Similarity NPD1423 Approved
0.6923 Remote Similarity NPD5745 Approved
0.6923 Remote Similarity NPD7477 Discontinued
0.6852 Remote Similarity NPD2459 Approved
0.6852 Remote Similarity NPD2458 Approved
0.6852 Remote Similarity NPD2460 Phase 3
0.6832 Remote Similarity NPD3656 Approved
0.6824 Remote Similarity NPD5773 Approved
0.6824 Remote Similarity NPD5772 Approved
0.6795 Remote Similarity NPD5746 Approved
0.6792 Remote Similarity NPD1772 Clinical (unspecified phase)
0.679 Remote Similarity NPD7596 Clinical (unspecified phase)
0.6774 Remote Similarity NPD4993 Discontinued
0.6768 Remote Similarity NPD3692 Discontinued
0.6766 Remote Similarity NPD7131 Phase 3
0.6732 Remote Similarity NPD3685 Discontinued
0.6732 Remote Similarity NPD6583 Phase 3
0.6732 Remote Similarity NPD6582 Phase 2
0.6706 Remote Similarity NPD6072 Discontinued
0.6687 Remote Similarity NPD7153 Discontinued
0.6687 Remote Similarity NPD2157 Approved
0.6687 Remote Similarity NPD3054 Approved
0.6687 Remote Similarity NPD6087 Phase 1
0.6687 Remote Similarity NPD4149 Clinical (unspecified phase)
0.6687 Remote Similarity NPD3052 Approved
0.6667 Remote Similarity NPD5837 Clinical (unspecified phase)
0.6667 Remote Similarity NPD1712 Approved
0.6667 Remote Similarity NPD3175 Clinical (unspecified phase)
0.6667 Remote Similarity NPD5586 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2040 Clinical (unspecified phase)
0.6667 Remote Similarity NPD2161 Phase 2
0.6647 Remote Similarity NPD2874 Phase 2
0.6647 Remote Similarity NPD4123 Phase 3
0.6646 Remote Similarity NPD3056 Clinical (unspecified phase)
0.6644 Remote Similarity NPD3596 Phase 2
0.6624 Remote Similarity NPD5752 Clinical (unspecified phase)
0.6623 Remote Similarity NPD2428 Approved
0.6623 Remote Similarity NPD2429 Approved
0.6623 Remote Similarity NPD1669 Approved
0.6607 Remote Similarity NPD7526 Approved
0.6607 Remote Similarity NPD7527 Clinical (unspecified phase)
0.6607 Remote Similarity NPD52 Approved
0.6606 Remote Similarity NPD6658 Clinical (unspecified phase)
0.6606 Remote Similarity NPD6331 Phase 2
0.6605 Remote Similarity NPD3693 Clinical (unspecified phase)
0.6604 Remote Similarity NPD1726 Clinical (unspecified phase)
0.6603 Remote Similarity NPD6584 Phase 3
0.6582 Remote Similarity NPD5163 Phase 2
0.6579 Remote Similarity NPD2556 Approved
0.6579 Remote Similarity NPD2554 Approved
0.6558 Remote Similarity NPD2230 Approved
0.6558 Remote Similarity NPD2233 Approved
0.6558 Remote Similarity NPD2232 Approved
0.6556 Remote Similarity NPD6581 Approved
0.6556 Remote Similarity NPD2486 Discontinued
0.6556 Remote Similarity NPD6580 Approved
0.6554 Remote Similarity NPD7608 Discontinued
0.6548 Remote Similarity NPD6419 Discontinued
0.6548 Remote Similarity NPD5348 Clinical (unspecified phase)
0.6548 Remote Similarity NPD7019 Approved
0.6548 Remote Similarity NPD7020 Approved
0.6548 Remote Similarity NPD3985 Discontinued
0.6545 Remote Similarity NPD44 Approved
0.6545 Remote Similarity NPD6364 Approved
0.6541 Remote Similarity NPD1039 Discontinued
0.6541 Remote Similarity NPD3374 Clinical (unspecified phase)
0.6538 Remote Similarity NPD1817 Approved
0.6538 Remote Similarity NPD4098 Discontinued
0.6538 Remote Similarity NPD1818 Approved
0.6538 Remote Similarity NPD1819 Approved
0.6538 Remote Similarity NPD1820 Approved
0.6536 Remote Similarity NPD3421 Phase 3
0.6514 Remote Similarity NPD8070 Approved
0.6513 Remote Similarity NPD2595 Approved
0.6513 Remote Similarity NPD6382 Discontinued
0.6513 Remote Similarity NPD2594 Approved
0.6513 Remote Similarity NPD6830 Clinical (unspecified phase)
0.6509 Remote Similarity NPD4186 Clinical (unspecified phase)
0.6503 Remote Similarity NPD6380 Phase 1
0.6503 Remote Similarity NPD2802 Phase 3
0.65 Remote Similarity NPD3058 Clinical (unspecified phase)
0.65 Remote Similarity NPD2674 Phase 3
0.6494 Remote Similarity NPD7318 Phase 3
0.6485 Remote Similarity NPD3655 Clinical (unspecified phase)
0.6478 Remote Similarity NPD3167 Approved
0.6478 Remote Similarity NPD3179 Approved
0.6478 Remote Similarity NPD3180 Approved
0.6478 Remote Similarity NPD3164 Approved
0.6478 Remote Similarity NPD3166 Approved
0.6478 Remote Similarity NPD3165 Approved
0.6474 Remote Similarity NPD7258 Clinical (unspecified phase)
0.6471 Remote Similarity NPD2122 Discontinued
0.6467 Remote Similarity NPD2557 Approved
0.6463 Remote Similarity NPD3156 Discontinued
0.6453 Remote Similarity NPD4678 Approved
0.6453 Remote Similarity NPD4675 Approved
0.6452 Remote Similarity NPD2231 Phase 2
0.6452 Remote Similarity NPD2235 Phase 2
0.6446 Remote Similarity NPD4162 Approved
0.6446 Remote Similarity NPD4237 Approved
0.6446 Remote Similarity NPD4236 Phase 3
0.6442 Remote Similarity NPD696 Discontinued
0.6429 Remote Similarity NPD3294 Phase 2
0.6424 Remote Similarity NPD5865 Clinical (unspecified phase)
0.642 Remote Similarity NPD654 Phase 3
0.6412 Remote Similarity NPD6390 Discontinued
0.6412 Remote Similarity NPD5261 Clinical (unspecified phase)
0.6405 Remote Similarity NPD3444 Approved
0.6405 Remote Similarity NPD3049 Approved
0.6405 Remote Similarity NPD3445 Approved
0.6405 Remote Similarity NPD3443 Approved
0.6398 Remote Similarity NPD4475 Approved
0.6398 Remote Similarity NPD839 Approved
0.6398 Remote Similarity NPD4474 Approved
0.6398 Remote Similarity NPD840 Approved
0.6395 Remote Similarity NPD6523 Clinical (unspecified phase)
0.6392 Remote Similarity NPD7018 Phase 2
0.6384 Remote Similarity NPD6862 Phase 2
0.6379 Remote Similarity NPD7317 Phase 3
0.6358 Remote Similarity NPD2238 Phase 2
0.6358 Remote Similarity NPD3140 Approved
0.6358 Remote Similarity NPD3142 Approved
0.6353 Remote Similarity NPD4739 Approved
0.6353 Remote Similarity NPD3536 Discontinued
0.6348 Remote Similarity NPD1411 Approved
0.6347 Remote Similarity NPD2976 Clinical (unspecified phase)
0.6337 Remote Similarity NPD5267 Discontinued
0.6335 Remote Similarity NPD6812 Clinical (unspecified phase)
0.6335 Remote Similarity NPD3145 Approved
0.6335 Remote Similarity NPD3144 Approved
0.6333 Remote Similarity NPD2229 Approved
0.6333 Remote Similarity NPD2228 Approved
0.6333 Remote Similarity NPD2234 Approved
0.6331 Remote Similarity NPD6667 Approved
0.6331 Remote Similarity NPD6666 Approved
0.6329 Remote Similarity NPD1794 Approved
0.6328 Remote Similarity NPD8031 Discontinued
0.6327 Remote Similarity NPD2684 Approved
0.6322 Remote Similarity NPD7438 Suspended
0.6316 Remote Similarity NPD5165 Clinical (unspecified phase)
0.6316 Remote Similarity NPD1975 Clinical (unspecified phase)
0.6313 Remote Similarity NPD7484 Phase 3
0.6313 Remote Similarity NPD4986 Clinical (unspecified phase)
0.6313 Remote Similarity NPD5649 Clinical (unspecified phase)
0.6313 Remote Similarity NPD7485 Phase 3
0.6306 Remote Similarity NPD6539 Approved
0.6306 Remote Similarity NPD6543 Approved
0.6306 Remote Similarity NPD6542 Approved
0.6306 Remote Similarity NPD4129 Approved
0.6306 Remote Similarity NPD6540 Phase 3
0.6303 Remote Similarity NPD4108 Discontinued
0.6296 Remote Similarity NPD7265 Discontinued
0.6296 Remote Similarity NPD2245 Discovery
0.6294 Remote Similarity NPD7213 Phase 3
0.6294 Remote Similarity NPD7212 Phase 2
0.6291 Remote Similarity NPD595 Approved
0.6291 Remote Similarity NPD593 Approved
0.629 Remote Similarity NPD3337 Discontinued
0.6289 Remote Similarity NPD2987 Approved
0.6289 Remote Similarity NPD2990 Approved
0.6289 Remote Similarity NPD3690 Phase 2
0.6289 Remote Similarity NPD3691 Phase 2
0.6286 Remote Similarity NPD7945 Clinical (unspecified phase)
0.6278 Remote Similarity NPD4010 Discontinued
0.6273 Remote Similarity NPD1024 Discontinued
0.6273 Remote Similarity NPD9718 Approved
0.6267 Remote Similarity NPD7843 Approved
0.6266 Remote Similarity NPD6538 Approved
0.6266 Remote Similarity NPD6541 Approved
0.6265 Remote Similarity NPD4477 Approved
0.6265 Remote Similarity NPD6032 Approved
0.6265 Remote Similarity NPD2239 Approved
0.6265 Remote Similarity NPD4476 Approved
0.6265 Remote Similarity NPD2240 Approved
0.6264 Remote Similarity NPD3679 Phase 2
0.6259 Remote Similarity NPD5373 Approved
0.6259 Remote Similarity NPD5374 Approved
0.6258 Remote Similarity NPD3597 Clinical (unspecified phase)
0.6257 Remote Similarity NPD7447 Phase 1
0.6257 Remote Similarity NPD681 Clinical (unspecified phase)
0.6257 Remote Similarity NPD2504 Approved
0.6257 Remote Similarity NPD2505 Approved
0.6257 Remote Similarity NPD1771 Clinical (unspecified phase)
0.625 Remote Similarity NPD2407 Clinical (unspecified phase)
0.625 Remote Similarity NPD5289 Phase 2
0.625 Remote Similarity NPD7972 Discontinued
0.625 Remote Similarity NPD2250 Discontinued
0.6242 Remote Similarity NPD2200 Suspended
0.6235 Remote Similarity NPD5756 Phase 2
0.6235 Remote Similarity NPD1048 Approved
0.6235 Remote Similarity NPD5295 Discontinued
0.6235 Remote Similarity NPD5718 Phase 2

Structure

External Identifiers

PubChem CID   6400896
ChEMBL   CHEMBL464284
ZINC  

Physicochemical Properties

Molecular Weight:  662.96
ALogP:  
MLogP:  2.78
XLogP:  
# Rotatable Bonds:  20
Polar Surface Area:  100.71
# H-Bond Aceptor:  4
# H-Bond Donor:  2
# Rings:  2
# Heavy Atoms:  34

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
Similar NPs/Drugs