Natural Product: NPC469814

Natural Product ID:  NPC469814
Common Name:   Dibromohydroxyphakellin Hydrochloride
IUPAC Name:  
Synonyms:   Dibromohydroxyphakellin HCl
Molecular Formula:   C11H11Br2N5O2.ClH
Standard InCHIKey:  FERJDEVTWKEULJ-VZXYPILPSA-N
Standard InCHI:  InChI=1S/C11H11Br2N5O2.ClH/c12-5-4-6-8(19)17-3-1-2-10(17)11(20,16-9(14)15-10)18(6)7(5)13;/h4,20H,1-3H2,(H3,14,15,16);1H/t10-,11+;/m0./s1
Canonical SMILES:  N=C1N[C@@]23[C@](N1)(O)n1c(Br)c(cc1C(=O)N3CCC2)Br.Cl
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
NPO33334 agelas sponges Species Agelasidae Eukaryota Indonesia PMID[20061160]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1864 Cell Line L5178Y Mus musculus GI = 112.8 % 26110443
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 45000 nM 8786367

  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 NPC469814 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
0.9212 High Similarity NPC28096
0.9212 High Similarity NPC476421
0.9212 High Similarity NPC226835
0.9212 High Similarity NPC227489
0.9162 High Similarity NPC136441
0.8398 Intermediate Similarity NPC476413
0.8352 Intermediate Similarity NPC476414
0.8333 Intermediate Similarity NPC97106
0.8324 Intermediate Similarity NPC46022
0.8246 Intermediate Similarity NPC476418
0.8222 Intermediate Similarity NPC112489
0.8214 Intermediate Similarity NPC474236
0.814 Intermediate Similarity NPC206148
0.8108 Intermediate Similarity NPC46811
0.8092 Intermediate Similarity NPC474383
0.8012 Intermediate Similarity NPC27296
0.7826 Intermediate Similarity NPC111566
0.7826 Intermediate Similarity NPC63571
0.7784 Intermediate Similarity NPC310633
0.7765 Intermediate Similarity NPC80528
0.776 Intermediate Similarity NPC9635
0.7714 Intermediate Similarity NPC473706
0.7709 Intermediate Similarity NPC54214
0.7705 Intermediate Similarity NPC184932
0.7705 Intermediate Similarity NPC472861
0.7672 Intermediate Similarity NPC19342
0.7588 Intermediate Similarity NPC260041
0.755 Intermediate Similarity NPC469715
0.7538 Intermediate Similarity NPC469716
0.7537 Intermediate Similarity NPC469717
0.7528 Intermediate Similarity NPC306160
0.7528 Intermediate Similarity NPC73687
0.7525 Intermediate Similarity NPC476524
0.7474 Intermediate Similarity NPC19696
0.7474 Intermediate Similarity NPC136957
0.7474 Intermediate Similarity NPC210123
0.741 Intermediate Similarity NPC150592
0.7377 Intermediate Similarity NPC271927
0.7371 Intermediate Similarity NPC174281
0.7371 Intermediate Similarity NPC475286
0.7366 Intermediate Similarity NPC40530
0.7366 Intermediate Similarity NPC314281
0.7337 Intermediate Similarity NPC37268
0.732 Intermediate Similarity NPC329765
0.732 Intermediate Similarity NPC48117
0.732 Intermediate Similarity NPC476526
0.7302 Intermediate Similarity NPC476423
0.7273 Intermediate Similarity NPC109158
0.7264 Intermediate Similarity NPC476525
0.7246 Intermediate Similarity NPC20021
0.7228 Intermediate Similarity NPC469976
0.7158 Intermediate Similarity NPC474696
0.7119 Intermediate Similarity NPC52110
0.7016 Intermediate Similarity NPC270834
0.7009 Intermediate Similarity NPC66642
0.6919 Remote Similarity NPC2414
0.6906 Remote Similarity NPC298288
0.6889 Remote Similarity NPC472260
0.6872 Remote Similarity NPC475736
0.6821 Remote Similarity NPC476527
0.6776 Remote Similarity NPC142688
0.67 Remote Similarity NPC474180
0.67 Remote Similarity NPC188821
0.665 Remote Similarity NPC474389
0.6574 Remote Similarity NPC474195
0.6552 Remote Similarity NPC77061
0.6543 Remote Similarity NPC253687
0.6455 Remote Similarity NPC474196
0.6445 Remote Similarity NPC71238
0.6436 Remote Similarity NPC243716
0.6422 Remote Similarity NPC272174
0.641 Remote Similarity NPC476419
0.6404 Remote Similarity NPC472288
0.6396 Remote Similarity NPC91179
0.6393 Remote Similarity NPC474896
0.6381 Remote Similarity NPC473376
0.6378 Remote Similarity NPC473380
0.6378 Remote Similarity NPC240088
0.6364 Remote Similarity NPC33229
0.6364 Remote Similarity NPC31097
0.6355 Remote Similarity NPC54981
0.6329 Remote Similarity NPC171317
0.6295 Remote Similarity NPC156003
0.6263 Remote Similarity NPC265710
0.6237 Remote Similarity NPC13432
0.6231 Remote Similarity NPC16659
0.6218 Remote Similarity NPC233380
0.6207 Remote Similarity NPC201831
0.6207 Remote Similarity NPC17059
0.6207 Remote Similarity NPC17487
0.6197 Remote Similarity NPC471191
0.6195 Remote Similarity NPC69843
0.6193 Remote Similarity NPC50562
0.6184 Remote Similarity NPC474357
0.618 Remote Similarity NPC477109
0.618 Remote Similarity NPC477108
0.618 Remote Similarity NPC477107
0.6175 Remote Similarity NPC471193
0.6175 Remote Similarity NPC471194
0.6167 Remote Similarity NPC470323
0.6164 Remote Similarity NPC470731
0.6164 Remote Similarity NPC67658
0.6164 Remote Similarity NPC470732
0.6158 Remote Similarity NPC141612
0.6158 Remote Similarity NPC135601
0.6158 Remote Similarity NPC17273
0.6147 Remote Similarity NPC54744
0.614 Remote Similarity NPC935
0.614 Remote Similarity NPC267078
0.6129 Remote Similarity NPC320968
0.6123 Remote Similarity NPC470730
0.6123 Remote Similarity NPC477175
0.6123 Remote Similarity NPC470729
0.6123 Remote Similarity NPC477176
0.6116 Remote Similarity NPC476817
0.6111 Remote Similarity NPC23215
0.6111 Remote Similarity NPC291517
0.6108 Remote Similarity NPC133003
0.6102 Remote Similarity NPC71236
0.6098 Remote Similarity NPC213629
0.6096 Remote Similarity NPC475859
0.6096 Remote Similarity NPC475969
0.6096 Remote Similarity NPC477177
0.6096 Remote Similarity NPC474877
0.6091 Remote Similarity NPC147983
0.6091 Remote Similarity NPC177996
0.6089 Remote Similarity NPC470205
0.6077 Remote Similarity NPC179701
0.6073 Remote Similarity NPC470703
0.6071 Remote Similarity NPC327095
0.6071 Remote Similarity NPC312942
0.607 Remote Similarity NPC165743
0.6066 Remote Similarity NPC477004
0.6066 Remote Similarity NPC474767
0.6061 Remote Similarity NPC161861
0.6059 Remote Similarity NPC285923
0.6059 Remote Similarity NPC21429
0.6055 Remote Similarity NPC72956
0.605 Remote Similarity NPC15573
0.605 Remote Similarity NPC183662
0.605 Remote Similarity NPC217372
0.6048 Remote Similarity NPC262898
0.6048 Remote Similarity NPC471199
0.6044 Remote Similarity NPC40455
0.6043 Remote Similarity NPC302159
0.6043 Remote Similarity NPC63279
0.603 Remote Similarity NPC186068
0.6027 Remote Similarity NPC473218
0.6027 Remote Similarity NPC6865
0.6027 Remote Similarity NPC153980
0.6027 Remote Similarity NPC470702
0.602 Remote Similarity NPC219336
0.6019 Remote Similarity NPC54420
0.6018 Remote Similarity NPC19170
0.6017 Remote Similarity NPC297642
0.601 Remote Similarity NPC159125
0.601 Remote Similarity NPC477167
0.601 Remote Similarity NPC304187
0.601 Remote Similarity NPC473342
0.601 Remote Similarity NPC477166
0.6 Remote Similarity NPC247987
0.6 Remote Similarity NPC282247
0.5991 Remote Similarity NPC116555
0.599 Remote Similarity NPC74357
0.5989 Remote Similarity NPC292434
0.5989 Remote Similarity NPC14448
0.5989 Remote Similarity NPC64661
0.5989 Remote Similarity NPC138596
0.5989 Remote Similarity NPC200397
0.5989 Remote Similarity NPC98156
0.5989 Remote Similarity NPC167200
0.5989 Remote Similarity NPC195704
0.598 Remote Similarity NPC288074
0.5978 Remote Similarity NPC85443
0.5963 Remote Similarity NPC162860
0.5959 Remote Similarity NPC213914
0.5951 Remote Similarity NPC311282
0.5946 Remote Similarity NPC48171
0.5946 Remote Similarity NPC59839
0.5946 Remote Similarity NPC97230
0.5946 Remote Similarity NPC205604
0.5946 Remote Similarity NPC129753
0.5946 Remote Similarity NPC77582
0.5946 Remote Similarity NPC169308
0.5946 Remote Similarity NPC244087
0.5946 Remote Similarity NPC12831
0.5946 Remote Similarity NPC74928
0.5946 Remote Similarity NPC286529
0.5946 Remote Similarity NPC3698
0.5946 Remote Similarity NPC302717
0.5946 Remote Similarity NPC209281
0.5946 Remote Similarity NPC471192
0.5945 Remote Similarity NPC270918
0.5939 Remote Similarity NPC109447
0.5939 Remote Similarity NPC297862
0.5938 Remote Similarity NPC209362
0.5935 Remote Similarity NPC471944
0.5931 Remote Similarity NPC63031
0.5929 Remote Similarity NPC175150
0.5929 Remote Similarity NPC243633

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469814 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
0.7245 Intermediate Similarity NPD7459 Phase 2
0.6716 Remote Similarity NPD2289 Phase 3
0.6716 Remote Similarity NPD2290 Phase 3
0.6633 Remote Similarity NPD5685 Approved
0.6633 Remote Similarity NPD5686 Approved
0.6553 Remote Similarity NPD5017 Discontinued
0.6465 Remote Similarity NPD1096 Discontinued
0.6453 Remote Similarity NPD5274 Clinical (unspecified phase)
0.6409 Remote Similarity NPD7716 Approved
0.6409 Remote Similarity NPD7717 Approved
0.6364 Remote Similarity NPD4134 Clinical (unspecified phase)
0.6364 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6344 Remote Similarity NPD9343 Clinical (unspecified phase)
0.6321 Remote Similarity NPD8493 Clinical (unspecified phase)
0.6316 Remote Similarity NPD7817 Phase 1
0.6293 Remote Similarity NPD460 Discontinued
0.6276 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6262 Remote Similarity NPD1600 Suspended
0.6256 Remote Similarity NPD1623 Approved
0.625 Remote Similarity NPD2947 Clinical (unspecified phase)
0.6244 Remote Similarity NPD6328 Clinical (unspecified phase)
0.6215 Remote Similarity NPD2443 Approved
0.6215 Remote Similarity NPD2442 Approved
0.621 Remote Similarity NPD5643 Phase 2
0.6186 Remote Similarity NPD7704 Clinical (unspecified phase)
0.6162 Remote Similarity NPD2367 Phase 2
0.6161 Remote Similarity NPD6837 Clinical (unspecified phase)
0.6154 Remote Similarity NPD569 Clinical (unspecified phase)
0.6133 Remote Similarity NPD5887 Clinical (unspecified phase)
0.6126 Remote Similarity NPD6210 Phase 3
0.6122 Remote Similarity NPD1573 Approved
0.6122 Remote Similarity NPD1575 Approved
0.6121 Remote Similarity NPD4559 Clinical (unspecified phase)
0.6119 Remote Similarity NPD7970 Approved
0.6119 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6117 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6111 Remote Similarity NPD2819 Clinical (unspecified phase)
0.6111 Remote Similarity NPD3968 Approved
0.6108 Remote Similarity NPD2814 Clinical (unspecified phase)
0.6093 Remote Similarity NPD1506 Discontinued
0.6093 Remote Similarity NPD3411 Phase 2
0.6093 Remote Similarity NPD3410 Approved
0.6091 Remote Similarity NPD3353 Approved
0.6085 Remote Similarity NPD510 Phase 1
0.6085 Remote Similarity NPD7903 Clinical (unspecified phase)
0.6078 Remote Similarity NPD5820 Clinical (unspecified phase)
0.6078 Remote Similarity NPD3360 Clinical (unspecified phase)
0.6075 Remote Similarity NPD2130 Discontinued
0.6065 Remote Similarity NPD7232 Discontinued
0.6061 Remote Similarity NPD1037 Clinical (unspecified phase)
0.6059 Remote Similarity NPD721 Approved
0.6058 Remote Similarity NPD2004 Clinical (unspecified phase)
0.6051 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6048 Remote Similarity NPD1174 Phase 2
0.6047 Remote Similarity NPD7568 Phase 1
0.6045 Remote Similarity NPD2547 Discontinued
0.6045 Remote Similarity NPD1031 Discontinued
0.6039 Remote Similarity NPD1658 Discontinued
0.6037 Remote Similarity NPD2408 Discontinued
0.6036 Remote Similarity NPD6470 Phase 3
0.6 Remote Similarity NPD2128 Phase 1
0.5991 Remote Similarity NPD2405 Phase 3
0.599 Remote Similarity NPD3989 Phase 3
0.5972 Remote Similarity NPD3967 Approved
0.5972 Remote Similarity NPD1952 Discontinued
0.5961 Remote Similarity NPD3990 Phase 3
0.5961 Remote Similarity NPD3178 Discontinued
0.5947 Remote Similarity NPD971 Clinical (unspecified phase)
0.5946 Remote Similarity NPD2222 Discontinued
0.5942 Remote Similarity NPD1250 Clinical (unspecified phase)
0.5942 Remote Similarity NPD1657 Approved
0.5939 Remote Similarity NPD1571 Phase 2
0.5938 Remote Similarity NPD5198 Approved
0.5938 Remote Similarity NPD5199 Approved
0.5936 Remote Similarity NPD7809 Clinical (unspecified phase)
0.5935 Remote Similarity NPD7727 Phase 2
0.5929 Remote Similarity NPD5001 Clinical (unspecified phase)
0.5926 Remote Similarity NPD8115 Approved
0.5926 Remote Similarity NPD8114 Approved
0.5919 Remote Similarity NPD2787 Clinical (unspecified phase)
0.5918 Remote Similarity NPD1631 Approved
0.5917 Remote Similarity NPD6486 Approved
0.5917 Remote Similarity NPD6487 Approved
0.5911 Remote Similarity NPD6579 Phase 2
0.5907 Remote Similarity NPD3774 Approved
0.5907 Remote Similarity NPD3773 Approved
0.5907 Remote Similarity NPD3775 Approved
0.5905 Remote Similarity NPD1173 Approved
0.5896 Remote Similarity NPD2880 Discontinued
0.5894 Remote Similarity NPD3246 Discontinued
0.5893 Remote Similarity NPD4541 Clinical (unspecified phase)
0.5891 Remote Similarity NPD4155 Approved
0.589 Remote Similarity NPD5510 Approved
0.5888 Remote Similarity NPD2911 Approved
0.5888 Remote Similarity NPD2912 Approved
0.5865 Remote Similarity NPD5016 Approved
0.5862 Remote Similarity NPD2590 Clinical (unspecified phase)
0.5862 Remote Similarity NPD1572 Phase 2
0.586 Remote Similarity NPD5333 Clinical (unspecified phase)
0.5859 Remote Similarity NPD439 Approved
0.5859 Remote Similarity NPD438 Approved
0.5859 Remote Similarity NPD5611 Phase 2
0.5856 Remote Similarity NPD4341 Clinical (unspecified phase)
0.5854 Remote Similarity NPD2138 Approved
0.5854 Remote Similarity NPD2137 Approved
0.5853 Remote Similarity NPD8169 Discontinued
0.5853 Remote Similarity NPD5000 Phase 2
0.5853 Remote Similarity NPD3247 Clinical (unspecified phase)
0.5847 Remote Similarity NPD272 Approved
0.5845 Remote Similarity NPD645 Clinical (unspecified phase)
0.5845 Remote Similarity NPD5809 Phase 3
0.5845 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5841 Remote Similarity NPD7621 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6753 Phase 1
0.5833 Remote Similarity NPD6268 Phase 1
0.5833 Remote Similarity NPD6269 Clinical (unspecified phase)
0.5833 Remote Similarity NPD6173 Approved
0.5833 Remote Similarity NPD6752 Phase 1
0.5826 Remote Similarity NPD2008 Discontinued
0.5822 Remote Similarity NPD6578 Clinical (unspecified phase)
0.5818 Remote Similarity NPD4520 Approved
0.5813 Remote Similarity NPD3041 Approved
0.5801 Remote Similarity NPD7887 Approved
0.5801 Remote Similarity NPD7888 Approved
0.5794 Remote Similarity NPD465 Clinical (unspecified phase)
0.5785 Remote Similarity NPD2823 Clinical (unspecified phase)
0.5785 Remote Similarity NPD7557 Clinical (unspecified phase)
0.5785 Remote Similarity NPD2363 Discontinued
0.5782 Remote Similarity NPD3406 Suspended
0.578 Remote Similarity NPD3380 Phase 3
0.578 Remote Similarity NPD3379 Phase 2
0.5778 Remote Similarity NPD2812 Clinical (unspecified phase)
0.5778 Remote Similarity NPD2813 Phase 3
0.5775 Remote Similarity NPD6449 Clinical (unspecified phase)
0.5769 Remote Similarity NPD4940 Approved
0.5769 Remote Similarity NPD3315 Phase 3
0.5769 Remote Similarity NPD7026 Phase 2
0.5767 Remote Similarity NPD3425 Discontinued
0.5766 Remote Similarity NPD8013 Clinical (unspecified phase)
0.5765 Remote Similarity NPD1630 Approved
0.5764 Remote Similarity NPD4091 Approved
0.5758 Remote Similarity NPD6164 Phase 2
0.5758 Remote Similarity NPD6165 Phase 2
0.5756 Remote Similarity NPD1618 Phase 2
0.5753 Remote Similarity NPD9076 Clinical (unspecified phase)
0.5753 Remote Similarity NPD6271 Approved
0.5749 Remote Similarity NPD7483 Phase 2
0.5749 Remote Similarity NPD7482 Phase 2
0.5748 Remote Similarity NPD5446 Phase 2
0.5743 Remote Similarity NPD5461 Discontinued
0.5743 Remote Similarity NPD750 Phase 2
0.5742 Remote Similarity NPD6141 Clinical (unspecified phase)
0.5742 Remote Similarity NPD2009 Clinical (unspecified phase)
0.574 Remote Similarity NPD7656 Approved
0.574 Remote Similarity NPD7657 Approved
0.574 Remote Similarity NPD7594 Clinical (unspecified phase)
0.5735 Remote Similarity NPD3991 Approved
0.5735 Remote Similarity NPD4092 Approved
0.5735 Remote Similarity NPD3995 Approved
0.5735 Remote Similarity NPD3996 Approved
0.5735 Remote Similarity NPD3994 Approved
0.5735 Remote Similarity NPD3993 Approved
0.5735 Remote Similarity NPD3992 Approved
0.5733 Remote Similarity NPD2401 Approved
0.5733 Remote Similarity NPD2402 Approved
0.5727 Remote Similarity NPD8322 Phase 2
0.5726 Remote Similarity NPD6263 Clinical (unspecified phase)
0.5721 Remote Similarity NPD1982 Phase 1
0.5721 Remote Similarity NPD7998 Clinical (unspecified phase)
0.5714 Remote Similarity NPD4883 Approved
0.5714 Remote Similarity NPD207 Discontinued
0.5714 Remote Similarity NPD6965 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7297 Phase 2
0.5714 Remote Similarity NPD4963 Approved
0.5714 Remote Similarity NPD3522 Approved
0.5714 Remote Similarity NPD4962 Approved
0.5708 Remote Similarity NPD7098 Clinical (unspecified phase)
0.5708 Remote Similarity NPD4299 Phase 1
0.5708 Remote Similarity NPD1591 Approved
0.5708 Remote Similarity NPD6288 Clinical (unspecified phase)
0.5708 Remote Similarity NPD8256 Approved
0.5708 Remote Similarity NPD5973 Phase 2
0.5708 Remote Similarity NPD8258 Clinical (unspecified phase)
0.5708 Remote Similarity NPD8257 Approved
0.5708 Remote Similarity NPD5974 Approved
0.5708 Remote Similarity NPD8000 Clinical (unspecified phase)
0.5708 Remote Similarity NPD6665 Discontinued
0.5708 Remote Similarity NPD5520 Phase 2
0.5707 Remote Similarity NPD3999 Approved
0.5707 Remote Similarity NPD3998 Approved
0.5707 Remote Similarity NPD3997 Approved
0.5701 Remote Similarity NPD4959 Approved
0.5701 Remote Similarity NPD4882 Clinical (unspecified phase)
0.5701 Remote Similarity NPD4960 Approved
0.57 Remote Similarity NPD4174 Clinical (unspecified phase)
0.5696 Remote Similarity NPD2803 Discontinued
0.5696 Remote Similarity NPD6829 Phase 2
0.5695 Remote Similarity NPD3915 Approved
0.5694 Remote Similarity NPD6999 Discontinued
0.5694 Remote Similarity NPD706 Phase 1

Structure

External Identifiers

PubChem CID   49861328
ChEMBL   CHEMBL1204016
ZINC  

Physicochemical Properties

Molecular Weight:  402.93
ALogP:  0.3276
MLogP:  1.68
XLogP:  2.22
# Rotatable Bonds:  3
Polar Surface Area:  93.38
# H-Bond Aceptor:  7
# H-Bond Donor:  4
# Rings:  4
# Heavy Atoms:  20

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
Source Organisms  
Biological Activities  
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