Natural Product: NPC476421

Natural Product ID:  NPC476421
Common Name:   Dibromphakellin Hydrochloride
IUPAC Name:  
Synonyms:   Dibromphakellin HCl
Molecular Formula:   C11H11Br2N5O.ClH
Standard InCHIKey:  ZKQQBCUDRQHYIY-XQKZEKTMSA-N
Standard InCHI:  InChI=1S/C11H11Br2N5O.ClH/c12-5-4-6-8(19)17-3-1-2-11(17)9(15-10(14)16-11)18(6)7(5)13;/h4,9H,1-3H2,(H3,14,15,16);1H/t9-,11+;/m1./s1
Canonical SMILES:  N=C1N[C@H]2[C@]3(N1)CCCN3C(=O)c1n2c(Br)c(c1)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 = 108.8 % DrugMatrix in vivo data: Pathology
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 47000 nM 24927000

  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 NPC476421 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
1.0 High Similarity NPC28096
1.0 High Similarity NPC227489
0.9871 High Similarity NPC226835
0.9317 High Similarity NPC136441
0.9212 High Similarity NPC469814
0.8704 High Similarity NPC206148
0.8589 High Similarity NPC476418
0.8452 Intermediate Similarity NPC97106
0.8333 Intermediate Similarity NPC474236
0.8333 Intermediate Similarity NPC54214
0.8229 Intermediate Similarity NPC111566
0.8229 Intermediate Similarity NPC63571
0.8204 Intermediate Similarity NPC474383
0.8182 Intermediate Similarity NPC310633
0.8121 Intermediate Similarity NPC27296
0.8056 Intermediate Similarity NPC19342
0.8036 Intermediate Similarity NPC73687
0.8023 Intermediate Similarity NPC46022
0.8023 Intermediate Similarity NPC112489
0.8 Intermediate Similarity NPC476413
0.7956 Intermediate Similarity NPC476414
0.7935 Intermediate Similarity NPC19696
0.7935 Intermediate Similarity NPC136957
0.7929 Intermediate Similarity NPC306160
0.7901 Intermediate Similarity NPC260041
0.7834 Intermediate Similarity NPC150592
0.7826 Intermediate Similarity NPC475286
0.7826 Intermediate Similarity NPC174281
0.7811 Intermediate Similarity NPC473706
0.7807 Intermediate Similarity NPC469716
0.7772 Intermediate Similarity NPC48117
0.7772 Intermediate Similarity NPC329765
0.7772 Intermediate Similarity NPC476526
0.7759 Intermediate Similarity NPC80528
0.7717 Intermediate Similarity NPC46811
0.7701 Intermediate Similarity NPC469976
0.7697 Intermediate Similarity NPC472861
0.7697 Intermediate Similarity NPC184932
0.766 Intermediate Similarity NPC9635
0.7658 Intermediate Similarity NPC20021
0.7444 Intermediate Similarity NPC40530
0.7444 Intermediate Similarity NPC314281
0.7416 Intermediate Similarity NPC37268
0.736 Intermediate Similarity NPC271927
0.7333 Intermediate Similarity NPC476524
0.7333 Intermediate Similarity NPC476525
0.7283 Intermediate Similarity NPC476423
0.7273 Intermediate Similarity NPC2414
0.7268 Intermediate Similarity NPC270834
0.7264 Intermediate Similarity NPC469717
0.7251 Intermediate Similarity NPC472260
0.7243 Intermediate Similarity NPC476527
0.7196 Intermediate Similarity NPC188821
0.7196 Intermediate Similarity NPC474180
0.7181 Intermediate Similarity NPC210123
0.7135 Intermediate Similarity NPC474696
0.7135 Intermediate Similarity NPC474389
0.71 Intermediate Similarity NPC469715
0.6966 Remote Similarity NPC253687
0.6865 Remote Similarity NPC240088
0.6865 Remote Similarity NPC473380
0.6761 Remote Similarity NPC109158
0.6738 Remote Similarity NPC265710
0.6702 Remote Similarity NPC16659
0.6685 Remote Similarity NPC298288
0.6627 Remote Similarity NPC23215
0.6627 Remote Similarity NPC291517
0.6612 Remote Similarity NPC233380
0.661 Remote Similarity NPC52110
0.6607 Remote Similarity NPC66642
0.659 Remote Similarity NPC474357
0.6574 Remote Similarity NPC470323
0.6556 Remote Similarity NPC142688
0.655 Remote Similarity NPC472288
0.6544 Remote Similarity NPC267078
0.6544 Remote Similarity NPC935
0.6527 Remote Similarity NPC71236
0.6524 Remote Similarity NPC475736
0.649 Remote Similarity NPC470703
0.6462 Remote Similarity NPC474195
0.6443 Remote Similarity NPC141612
0.6443 Remote Similarity NPC17273
0.6443 Remote Similarity NPC135601
0.6442 Remote Similarity NPC473218
0.6442 Remote Similarity NPC470702
0.6418 Remote Similarity NPC477004
0.6408 Remote Similarity NPC116555
0.6392 Remote Similarity NPC133003
0.6378 Remote Similarity NPC247987
0.6374 Remote Similarity NPC74357
0.6373 Remote Similarity NPC470205
0.6343 Remote Similarity NPC474196
0.634 Remote Similarity NPC21429
0.6316 Remote Similarity NPC186068
0.6305 Remote Similarity NPC77241
0.6305 Remote Similarity NPC269203
0.6305 Remote Similarity NPC166209
0.6305 Remote Similarity NPC13456
0.6303 Remote Similarity NPC50562
0.6301 Remote Similarity NPC200397
0.6301 Remote Similarity NPC167200
0.6301 Remote Similarity NPC292434
0.6301 Remote Similarity NPC14448
0.6301 Remote Similarity NPC64661
0.6301 Remote Similarity NPC138596
0.6301 Remote Similarity NPC98156
0.6301 Remote Similarity NPC195704
0.6292 Remote Similarity NPC467188
0.6274 Remote Similarity NPC67658
0.6272 Remote Similarity NPC313823
0.6269 Remote Similarity NPC77061
0.6263 Remote Similarity NPC161861
0.6256 Remote Similarity NPC268744
0.6256 Remote Similarity NPC475914
0.6256 Remote Similarity NPC220797
0.6256 Remote Similarity NPC201266
0.6256 Remote Similarity NPC474318
0.6256 Remote Similarity NPC153123
0.625 Remote Similarity NPC169308
0.625 Remote Similarity NPC3698
0.625 Remote Similarity NPC129753
0.625 Remote Similarity NPC302717
0.625 Remote Similarity NPC12831
0.625 Remote Similarity NPC97230
0.625 Remote Similarity NPC205604
0.625 Remote Similarity NPC286529
0.625 Remote Similarity NPC48171
0.625 Remote Similarity NPC74928
0.625 Remote Similarity NPC244087
0.625 Remote Similarity NPC59839
0.625 Remote Similarity NPC209281
0.625 Remote Similarity NPC77582
0.6244 Remote Similarity NPC267811
0.6243 Remote Similarity NPC473878
0.6222 Remote Similarity NPC100726
0.6214 Remote Similarity NPC317701
0.6198 Remote Similarity NPC476419
0.6181 Remote Similarity NPC324091
0.6176 Remote Similarity NPC237414
0.6157 Remote Similarity NPC272174
0.6154 Remote Similarity NPC471655
0.6133 Remote Similarity NPC105811
0.6124 Remote Similarity NPC129412
0.6124 Remote Similarity NPC58268
0.6124 Remote Similarity NPC114033
0.6124 Remote Similarity NPC101130
0.6121 Remote Similarity NPC470731
0.6121 Remote Similarity NPC470732
0.6117 Remote Similarity NPC274981
0.6111 Remote Similarity NPC470440
0.6109 Remote Similarity NPC156003
0.6103 Remote Similarity NPC182940
0.6101 Remote Similarity NPC175150
0.6101 Remote Similarity NPC243633
0.6095 Remote Similarity NPC71238
0.6091 Remote Similarity NPC477003
0.6091 Remote Similarity NPC108011
0.6087 Remote Similarity NPC232798
0.6087 Remote Similarity NPC251391
0.6073 Remote Similarity NPC471943
0.6073 Remote Similarity NPC476817
0.6071 Remote Similarity NPC307191
0.607 Remote Similarity NPC476460
0.6062 Remote Similarity NPC469529
0.6055 Remote Similarity NPC474896
0.6054 Remote Similarity NPC33229
0.6054 Remote Similarity NPC75135
0.6054 Remote Similarity NPC209362
0.6043 Remote Similarity NPC474492
0.6037 Remote Similarity NPC168209
0.6031 Remote Similarity NPC151635
0.6029 Remote Similarity NPC473376
0.6027 Remote Similarity NPC312942
0.6027 Remote Similarity NPC31097
0.6027 Remote Similarity NPC327095
0.6022 Remote Similarity NPC204141
0.6011 Remote Similarity NPC123906
0.6011 Remote Similarity NPC100104
0.6011 Remote Similarity NPC470680
0.601 Remote Similarity NPC110158
0.601 Remote Similarity NPC326422
0.6009 Remote Similarity NPC54981
0.6 Remote Similarity NPC284775
0.6 Remote Similarity NPC40455
0.5989 Remote Similarity NPC213914
0.598 Remote Similarity NPC474258
0.5973 Remote Similarity NPC19170
0.5971 Remote Similarity NPC171317
0.5952 Remote Similarity NPC88115
0.5951 Remote Similarity NPC102592
0.5951 Remote Similarity NPC79356
0.5946 Remote Similarity NPC470679
0.5946 Remote Similarity NPC70406
0.5946 Remote Similarity NPC217021
0.5939 Remote Similarity NPC234403
0.5933 Remote Similarity NPC106757
0.5931 Remote Similarity NPC304203
0.5928 Remote Similarity NPC252572
0.592 Remote Similarity NPC473946
0.5916 Remote Similarity NPC195507

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC476421 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
0.75 Intermediate Similarity NPD7459 Phase 2
0.7128 Intermediate Similarity NPD5686 Approved
0.7128 Intermediate Similarity NPD5685 Approved
0.6857 Remote Similarity NPD9343 Clinical (unspecified phase)
0.6839 Remote Similarity NPD5274 Clinical (unspecified phase)
0.6684 Remote Similarity NPD2289 Phase 3
0.6684 Remote Similarity NPD2290 Phase 3
0.665 Remote Similarity NPD2443 Approved
0.665 Remote Similarity NPD2442 Approved
0.6555 Remote Similarity NPD5643 Phase 2
0.6537 Remote Similarity NPD7704 Clinical (unspecified phase)
0.652 Remote Similarity NPD1506 Discontinued
0.6517 Remote Similarity NPD6837 Clinical (unspecified phase)
0.6467 Remote Similarity NPD1031 Discontinued
0.6456 Remote Similarity NPD2408 Discontinued
0.6443 Remote Similarity NPD5820 Clinical (unspecified phase)
0.6396 Remote Similarity NPD1658 Discontinued
0.6343 Remote Similarity NPD2222 Discontinued
0.6333 Remote Similarity NPD971 Clinical (unspecified phase)
0.6332 Remote Similarity NPD460 Discontinued
0.6318 Remote Similarity NPD2880 Discontinued
0.631 Remote Similarity NPD438 Approved
0.631 Remote Similarity NPD439 Approved
0.6302 Remote Similarity NPD2590 Clinical (unspecified phase)
0.6298 Remote Similarity NPD2819 Clinical (unspecified phase)
0.6298 Remote Similarity NPD1600 Suspended
0.6294 Remote Similarity NPD1250 Clinical (unspecified phase)
0.6291 Remote Similarity NPD6470 Phase 3
0.6286 Remote Similarity NPD569 Clinical (unspecified phase)
0.6283 Remote Similarity NPD2367 Phase 2
0.628 Remote Similarity NPD6328 Clinical (unspecified phase)
0.6262 Remote Similarity NPD5198 Approved
0.6262 Remote Similarity NPD5199 Approved
0.6256 Remote Similarity NPD2405 Phase 3
0.6243 Remote Similarity NPD272 Approved
0.6238 Remote Similarity NPD1952 Discontinued
0.6233 Remote Similarity NPD6579 Phase 2
0.6233 Remote Similarity NPD6210 Phase 3
0.6232 Remote Similarity NPD2008 Discontinued
0.6166 Remote Similarity NPD3041 Approved
0.6162 Remote Similarity NPD2009 Clinical (unspecified phase)
0.6162 Remote Similarity NPD3246 Discontinued
0.6158 Remote Similarity NPD5446 Phase 2
0.6154 Remote Similarity NPD4559 Clinical (unspecified phase)
0.6154 Remote Similarity NPD1783 Clinical (unspecified phase)
0.6127 Remote Similarity NPD1982 Phase 1
0.6117 Remote Similarity NPD5017 Discontinued
0.6111 Remote Similarity NPD645 Clinical (unspecified phase)
0.6091 Remote Similarity NPD1096 Discontinued
0.6091 Remote Similarity NPD5887 Clinical (unspecified phase)
0.6077 Remote Similarity NPD6271 Approved
0.6069 Remote Similarity NPD809 Discontinued
0.6067 Remote Similarity NPD9599 Approved
0.6065 Remote Similarity NPD1623 Approved
0.6059 Remote Similarity NPD5853 Phase 3
0.6059 Remote Similarity NPD5855 Phase 3
0.6056 Remote Similarity NPD2411 Approved
0.6051 Remote Similarity NPD3078 Approved
0.6051 Remote Similarity NPD3077 Approved
0.6051 Remote Similarity NPD3079 Approved
0.6051 Remote Similarity NPD3076 Approved
0.6049 Remote Similarity NPD465 Clinical (unspecified phase)
0.604 Remote Similarity NPD5974 Approved
0.604 Remote Similarity NPD5973 Phase 2
0.6039 Remote Similarity NPD7817 Phase 1
0.6035 Remote Similarity NPD3360 Clinical (unspecified phase)
0.6033 Remote Similarity NPD2128 Phase 1
0.6029 Remote Similarity NPD4299 Phase 1
0.6029 Remote Similarity NPD6288 Clinical (unspecified phase)
0.6022 Remote Similarity NPD2927 Phase 3
0.6022 Remote Similarity NPD175 Clinical (unspecified phase)
0.6019 Remote Similarity NPD5854 Approved
0.6011 Remote Similarity NPD174 Discontinued
0.601 Remote Similarity NPD6269 Clinical (unspecified phase)
0.601 Remote Similarity NPD6268 Phase 1
0.6 Remote Similarity NPD3967 Approved
0.6 Remote Similarity NPD2547 Discontinued
0.6 Remote Similarity NPD1174 Phase 2
0.5991 Remote Similarity NPD4541 Clinical (unspecified phase)
0.599 Remote Similarity NPD1573 Approved
0.599 Remote Similarity NPD1575 Approved
0.598 Remote Similarity NPD7406 Phase 2
0.5979 Remote Similarity NPD1016 Phase 2
0.5979 Remote Similarity NPD1015 Phase 2
0.5977 Remote Similarity NPD803 Phase 1
0.5972 Remote Similarity NPD8493 Clinical (unspecified phase)
0.5971 Remote Similarity NPD2947 Clinical (unspecified phase)
0.597 Remote Similarity NPD5016 Approved
0.597 Remote Similarity NPD1284 Clinical (unspecified phase)
0.597 Remote Similarity NPD7175 Phase 1
0.5964 Remote Similarity NPD7887 Approved
0.5964 Remote Similarity NPD7888 Approved
0.5962 Remote Similarity NPD3891 Phase 2
0.5962 Remote Similarity NPD3890 Phase 2
0.5961 Remote Similarity NPD7098 Clinical (unspecified phase)
0.5953 Remote Similarity NPD2363 Discontinued
0.5952 Remote Similarity NPD2130 Discontinued
0.5952 Remote Similarity NPD7208 Approved
0.5952 Remote Similarity NPD7209 Approved
0.5952 Remote Similarity NPD7207 Approved
0.5952 Remote Similarity NPD9598 Discontinued
0.5947 Remote Similarity NPD6986 Phase 1
0.5939 Remote Similarity NPD3927 Phase 2
0.5938 Remote Similarity NPD1292 Clinical (unspecified phase)
0.5936 Remote Similarity NPD2150 Discontinued
0.5935 Remote Similarity NPD4863 Approved
0.5933 Remote Similarity NPD4134 Clinical (unspecified phase)
0.5928 Remote Similarity NPD7716 Approved
0.5928 Remote Similarity NPD1037 Clinical (unspecified phase)
0.5928 Remote Similarity NPD7717 Approved
0.5924 Remote Similarity NPD7568 Phase 1
0.5916 Remote Similarity NPD509 Phase 3
0.5916 Remote Similarity NPD1333 Phase 3
0.5916 Remote Similarity NPD1568 Clinical (unspecified phase)
0.5915 Remote Similarity NPD3968 Approved
0.5911 Remote Similarity NPD6180 Clinical (unspecified phase)
0.5911 Remote Similarity NPD5592 Clinical (unspecified phase)
0.5907 Remote Similarity NPD7656 Approved
0.5907 Remote Similarity NPD7657 Approved
0.5899 Remote Similarity NPD3353 Approved
0.5899 Remote Similarity NPD200 Phase 2
0.5899 Remote Similarity NPD201 Phase 2
0.5897 Remote Similarity NPD4736 Clinical (unspecified phase)
0.5896 Remote Similarity NPD3410 Approved
0.5896 Remote Similarity NPD3411 Phase 2
0.5893 Remote Similarity NPD4811 Discontinued
0.5885 Remote Similarity NPD7903 Clinical (unspecified phase)
0.5882 Remote Similarity NPD4436 Clinical (unspecified phase)
0.5882 Remote Similarity NPD1003 Phase 2
0.5882 Remote Similarity NPD5001 Clinical (unspecified phase)
0.5877 Remote Similarity NPD3247 Clinical (unspecified phase)
0.5873 Remote Similarity NPD1630 Approved
0.5871 Remote Similarity NPD7026 Phase 2
0.5871 Remote Similarity NPD4426 Clinical (unspecified phase)
0.5871 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5869 Remote Similarity NPD6459 Phase 2
0.5867 Remote Similarity NPD4385 Clinical (unspecified phase)
0.5859 Remote Similarity NPD5508 Phase 1
0.5852 Remote Similarity NPD9100 Approved
0.5849 Remote Similarity NPD5489 Phase 1
0.5849 Remote Similarity NPD5491 Phase 3
0.5842 Remote Similarity NPD4988 Discontinued
0.5838 Remote Similarity NPD4155 Approved
0.5833 Remote Similarity NPD6465 Phase 2
0.5824 Remote Similarity NPD5787 Discontinued
0.5822 Remote Similarity NPD3905 Phase 3
0.5821 Remote Similarity NPD2814 Clinical (unspecified phase)
0.5816 Remote Similarity NPD7297 Phase 2
0.5816 Remote Similarity NPD4883 Approved
0.5812 Remote Similarity NPD6771 Discontinued
0.5808 Remote Similarity NPD9396 Approved
0.5808 Remote Similarity NPD9392 Approved
0.5806 Remote Similarity NPD4341 Clinical (unspecified phase)
0.5805 Remote Similarity NPD3430 Approved
0.5805 Remote Similarity NPD3431 Approved
0.5803 Remote Similarity NPD1215 Discontinued
0.5803 Remote Similarity NPD2478 Clinical (unspecified phase)
0.58 Remote Similarity NPD3318 Approved
0.58 Remote Similarity NPD3320 Approved
0.58 Remote Similarity NPD3319 Phase 1
0.5799 Remote Similarity NPD8257 Approved
0.5799 Remote Similarity NPD8256 Approved
0.5799 Remote Similarity NPD8258 Clinical (unspecified phase)
0.5797 Remote Similarity NPD7023 Clinical (unspecified phase)
0.5797 Remote Similarity NPD7027 Phase 3
0.5795 Remote Similarity NPD3347 Clinical (unspecified phase)
0.5792 Remote Similarity NPD5809 Phase 3
0.5792 Remote Similarity NPD4940 Approved
0.5782 Remote Similarity NPD6802 Phase 3
0.5782 Remote Similarity NPD2881 Approved
0.5782 Remote Similarity NPD2879 Approved
0.5781 Remote Similarity NPD1631 Approved
0.578 Remote Similarity NPD7970 Approved
0.578 Remote Similarity NPD7971 Clinical (unspecified phase)
0.5779 Remote Similarity NPD1291 Clinical (unspecified phase)
0.5777 Remote Similarity NPD2004 Clinical (unspecified phase)
0.5777 Remote Similarity NPD3460 Discontinued
0.5775 Remote Similarity NPD2660 Approved
0.5775 Remote Similarity NPD3248 Phase 1
0.5775 Remote Similarity NPD2662 Approved
0.5771 Remote Similarity NPD7564 Discontinued
0.5759 Remote Similarity NPD5986 Approved
0.5759 Remote Similarity NPD5987 Approved
0.5756 Remote Similarity NPD3517 Clinical (unspecified phase)
0.5753 Remote Similarity NPD2401 Approved
0.5753 Remote Similarity NPD2402 Approved
0.5751 Remote Similarity NPD1313 Approved
0.5745 Remote Similarity NPD180 Clinical (unspecified phase)
0.5744 Remote Similarity NPD2875 Clinical (unspecified phase)
0.5739 Remote Similarity NPD264 Clinical (unspecified phase)
0.5735 Remote Similarity NPD5333 Clinical (unspecified phase)
0.5728 Remote Similarity NPD5000 Phase 2
0.5728 Remote Similarity NPD6229 Phase 2
0.5728 Remote Similarity NPD4922 Phase 2
0.5727 Remote Similarity NPD1591 Approved
0.5727 Remote Similarity NPD2787 Clinical (unspecified phase)
0.5722 Remote Similarity NPD5611 Phase 2
0.5721 Remote Similarity NPD7232 Discontinued
0.5721 Remote Similarity NPD7401 Clinical (unspecified phase)
0.5714 Remote Similarity NPD6827 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44126871
ChEMBL   CHEMBL599117
ZINC  

Physicochemical Properties

Molecular Weight:  386.93
ALogP:  0.1307
MLogP:  1.79
XLogP:  2.369
# Rotatable Bonds:  2
Polar Surface Area:  73.15
# H-Bond Aceptor:  6
# H-Bond Donor:  3
# Rings:  4
# Heavy Atoms:  19

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
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