Natural Product: NPC97106

Natural Product ID:  NPC97106
Common Name:   Agelanin A
IUPAC Name:  
Synonyms:  
Molecular Formula:   C12H11Br2N5O2
Standard InCHIKey:  YHNMNTDKHSRLIT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C12H11Br2N5O2/c1-18-6(4-5(13)9(18)14)11(21)19-3-2-7(20)8-10(19)17-12(15)16-8/h4,20H,2-3H2,1H3,(H2,15,16)
Canonical SMILES:  N=C1NC2=C(O)CCN(C2=N1)C(=O)c1cc(c(n1C)Br)Br
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 = 98.9 % 18197599
NPT17 Organism Staphylococcus epidermidis Staphylococcus epidermidis MIC > 48000 nM 20540535

  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 NPC97106 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
0.9062 High Similarity NPC476418
0.8855 High Similarity NPC136441
0.8563 High Similarity NPC226835
0.8485 Intermediate Similarity NPC206148
0.8452 Intermediate Similarity NPC28096
0.8452 Intermediate Similarity NPC476421
0.8452 Intermediate Similarity NPC227489
0.8448 Intermediate Similarity NPC112489
0.8354 Intermediate Similarity NPC27296
0.8343 Intermediate Similarity NPC46022
0.8333 Intermediate Similarity NPC469814
0.8315 Intermediate Similarity NPC476413
0.8268 Intermediate Similarity NPC476414
0.8235 Intermediate Similarity NPC54214
0.8214 Intermediate Similarity NPC474383
0.8187 Intermediate Similarity NPC80528
0.8122 Intermediate Similarity NPC46811
0.8121 Intermediate Similarity NPC474236
0.7941 Intermediate Similarity NPC306160
0.791 Intermediate Similarity NPC184932
0.791 Intermediate Similarity NPC472861
0.7836 Intermediate Similarity NPC73687
0.7833 Intermediate Similarity NPC63571
0.7833 Intermediate Similarity NPC111566
0.7805 Intermediate Similarity NPC260041
0.779 Intermediate Similarity NPC310633
0.7766 Intermediate Similarity NPC9635
0.7727 Intermediate Similarity NPC37268
0.7676 Intermediate Similarity NPC19342
0.7625 Intermediate Similarity NPC150592
0.7616 Intermediate Similarity NPC473706
0.7582 Intermediate Similarity NPC476423
0.7571 Intermediate Similarity NPC271927
0.7566 Intermediate Similarity NPC19696
0.7566 Intermediate Similarity NPC136957
0.7539 Intermediate Similarity NPC469716
0.7514 Intermediate Similarity NPC469976
0.746 Intermediate Similarity NPC174281
0.746 Intermediate Similarity NPC475286
0.7459 Intermediate Similarity NPC40530
0.7459 Intermediate Similarity NPC314281
0.7453 Intermediate Similarity NPC20021
0.7407 Intermediate Similarity NPC329765
0.7407 Intermediate Similarity NPC476526
0.7407 Intermediate Similarity NPC48117
0.7345 Intermediate Similarity NPC474696
0.7259 Intermediate Similarity NPC476524
0.7192 Intermediate Similarity NPC469717
0.7191 Intermediate Similarity NPC2414
0.7168 Intermediate Similarity NPC109158
0.7085 Intermediate Similarity NPC476525
0.7016 Intermediate Similarity NPC210123
0.7005 Intermediate Similarity NPC270834
0.6971 Remote Similarity NPC472260
0.6895 Remote Similarity NPC476527
0.6864 Remote Similarity NPC472288
0.6818 Remote Similarity NPC52110
0.6798 Remote Similarity NPC298288
0.6684 Remote Similarity NPC474180
0.6684 Remote Similarity NPC188821
0.6633 Remote Similarity NPC474389
0.6618 Remote Similarity NPC469715
0.6596 Remote Similarity NPC469529
0.6575 Remote Similarity NPC142688
0.655 Remote Similarity NPC291517
0.6548 Remote Similarity NPC71236
0.6541 Remote Similarity NPC233380
0.6517 Remote Similarity NPC100726
0.6476 Remote Similarity NPC50562
0.6462 Remote Similarity NPC475736
0.6445 Remote Similarity NPC67658
0.6429 Remote Similarity NPC470703
0.6421 Remote Similarity NPC186068
0.6404 Remote Similarity NPC66642
0.6387 Remote Similarity NPC476419
0.6381 Remote Similarity NPC470702
0.6381 Remote Similarity NPC473218
0.6368 Remote Similarity NPC77061
0.6359 Remote Similarity NPC21429
0.6358 Remote Similarity NPC23215
0.6355 Remote Similarity NPC477004
0.6354 Remote Similarity NPC240088
0.6354 Remote Similarity NPC473380
0.6321 Remote Similarity NPC265710
0.6304 Remote Similarity NPC74357
0.6289 Remote Similarity NPC182940
0.6289 Remote Similarity NPC16659
0.6267 Remote Similarity NPC175150
0.6267 Remote Similarity NPC243633
0.6264 Remote Similarity NPC471655
0.6263 Remote Similarity NPC473946
0.6257 Remote Similarity NPC253687
0.625 Remote Similarity NPC75135
0.625 Remote Similarity NPC243716
0.6244 Remote Similarity NPC474258
0.6229 Remote Similarity NPC14448
0.6229 Remote Similarity NPC64661
0.6229 Remote Similarity NPC292434
0.6229 Remote Similarity NPC98156
0.6229 Remote Similarity NPC167200
0.6229 Remote Similarity NPC138596
0.6229 Remote Similarity NPC200397
0.6229 Remote Similarity NPC195704
0.6226 Remote Similarity NPC471194
0.6226 Remote Similarity NPC471193
0.6204 Remote Similarity NPC168209
0.6196 Remote Similarity NPC281094
0.6175 Remote Similarity NPC473878
0.6175 Remote Similarity NPC474195
0.6172 Remote Similarity NPC471191
0.6162 Remote Similarity NPC33229
0.6162 Remote Similarity NPC133003
0.6162 Remote Similarity NPC209362
0.6154 Remote Similarity NPC11126
0.615 Remote Similarity NPC6865
0.615 Remote Similarity NPC153980
0.6135 Remote Similarity NPC471944
0.6133 Remote Similarity NPC467188
0.6122 Remote Similarity NPC91179
0.612 Remote Similarity NPC102664
0.6111 Remote Similarity NPC285923
0.6103 Remote Similarity NPC72956
0.6094 Remote Similarity NPC471943
0.6089 Remote Similarity NPC59839
0.6089 Remote Similarity NPC474357
0.6089 Remote Similarity NPC302717
0.6089 Remote Similarity NPC3698
0.6089 Remote Similarity NPC205604
0.6089 Remote Similarity NPC129753
0.6089 Remote Similarity NPC12831
0.6089 Remote Similarity NPC97230
0.6089 Remote Similarity NPC244087
0.6089 Remote Similarity NPC238499
0.6089 Remote Similarity NPC209281
0.6089 Remote Similarity NPC48171
0.6089 Remote Similarity NPC74928
0.6089 Remote Similarity NPC169308
0.6089 Remote Similarity NPC77582
0.6089 Remote Similarity NPC286529
0.6087 Remote Similarity NPC269203
0.6087 Remote Similarity NPC166209
0.6087 Remote Similarity NPC77241
0.6087 Remote Similarity NPC13456
0.6071 Remote Similarity NPC470323
0.6066 Remote Similarity NPC105811
0.6065 Remote Similarity NPC177996
0.6065 Remote Similarity NPC147983
0.6063 Remote Similarity NPC474196
0.6056 Remote Similarity NPC129412
0.6056 Remote Similarity NPC114033
0.6056 Remote Similarity NPC101130
0.6056 Remote Similarity NPC58268
0.6054 Remote Similarity NPC156003
0.6048 Remote Similarity NPC473376
0.6044 Remote Similarity NPC935
0.6044 Remote Similarity NPC267078
0.6041 Remote Similarity NPC234403
0.6041 Remote Similarity NPC88110
0.604 Remote Similarity NPC268966
0.604 Remote Similarity NPC324091
0.6039 Remote Similarity NPC268744
0.6039 Remote Similarity NPC201266
0.6039 Remote Similarity NPC237414
0.6039 Remote Similarity NPC220797
0.6039 Remote Similarity NPC475914
0.6039 Remote Similarity NPC474318
0.6039 Remote Similarity NPC153123
0.603 Remote Similarity NPC477003
0.603 Remote Similarity NPC228835
0.6029 Remote Similarity NPC106757
0.6022 Remote Similarity NPC251391
0.6022 Remote Similarity NPC232798
0.6012 Remote Similarity NPC313823
0.601 Remote Similarity NPC65080
0.6 Remote Similarity NPC93390
0.6 Remote Similarity NPC476341
0.5991 Remote Similarity NPC471192
0.598 Remote Similarity NPC473342
0.598 Remote Similarity NPC304187
0.598 Remote Similarity NPC477166
0.598 Remote Similarity NPC477167
0.5972 Remote Similarity NPC88115
0.597 Remote Similarity NPC17273
0.597 Remote Similarity NPC135601
0.597 Remote Similarity NPC141612
0.5969 Remote Similarity NPC247987
0.5969 Remote Similarity NPC151635
0.5968 Remote Similarity NPC70406
0.5968 Remote Similarity NPC217021
0.5968 Remote Similarity NPC470679
0.5961 Remote Similarity NPC475874
0.596 Remote Similarity NPC79777
0.5949 Remote Similarity NPC161861
0.5949 Remote Similarity NPC288074
0.5947 Remote Similarity NPC470680
0.5947 Remote Similarity NPC100104
0.5946 Remote Similarity NPC13432
0.5946 Remote Similarity NPC123906
0.5942 Remote Similarity NPC78767
0.5942 Remote Similarity NPC473814

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC97106 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
0.715 Intermediate Similarity NPD7459 Phase 2
0.7053 Intermediate Similarity NPD5686 Approved
0.7053 Intermediate Similarity NPD5685 Approved
0.7047 Intermediate Similarity NPD2289 Phase 3
0.7047 Intermediate Similarity NPD2290 Phase 3
0.659 Remote Similarity NPD569 Clinical (unspecified phase)
0.6432 Remote Similarity NPD460 Discontinued
0.6409 Remote Similarity NPD9343 Clinical (unspecified phase)
0.6394 Remote Similarity NPD1600 Suspended
0.6364 Remote Similarity NPD1568 Clinical (unspecified phase)
0.6337 Remote Similarity NPD1952 Discontinued
0.631 Remote Similarity NPD1631 Approved
0.6294 Remote Similarity NPD1031 Discontinued
0.6293 Remote Similarity NPD7817 Phase 1
0.6263 Remote Similarity NPD1573 Approved
0.6263 Remote Similarity NPD1575 Approved
0.6262 Remote Similarity NPD5643 Phase 2
0.6256 Remote Similarity NPD1783 Clinical (unspecified phase)
0.625 Remote Similarity NPD6210 Phase 3
0.625 Remote Similarity NPD4736 Clinical (unspecified phase)
0.625 Remote Similarity NPD7568 Phase 1
0.6244 Remote Similarity NPD2814 Clinical (unspecified phase)
0.6238 Remote Similarity NPD3968 Approved
0.622 Remote Similarity NPD6328 Clinical (unspecified phase)
0.6214 Remote Similarity NPD4962 Approved
0.6214 Remote Similarity NPD4963 Approved
0.6212 Remote Similarity NPD5820 Clinical (unspecified phase)
0.6181 Remote Similarity NPD4988 Discontinued
0.6172 Remote Similarity NPD4559 Clinical (unspecified phase)
0.6169 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6169 Remote Similarity NPD1658 Discontinued
0.6165 Remote Similarity NPD4961 Approved
0.6161 Remote Similarity NPD7704 Clinical (unspecified phase)
0.615 Remote Similarity NPD1630 Approved
0.6143 Remote Similarity NPD3411 Phase 2
0.6143 Remote Similarity NPD1506 Discontinued
0.6143 Remote Similarity NPD3410 Approved
0.6135 Remote Similarity NPD5017 Discontinued
0.6134 Remote Similarity NPD2367 Phase 2
0.6131 Remote Similarity NPD4940 Approved
0.6119 Remote Similarity NPD5001 Clinical (unspecified phase)
0.6114 Remote Similarity NPD2443 Approved
0.6114 Remote Similarity NPD2442 Approved
0.6114 Remote Similarity NPD4959 Approved
0.6114 Remote Similarity NPD4960 Approved
0.6111 Remote Similarity NPD1096 Discontinued
0.6111 Remote Similarity NPD721 Approved
0.6108 Remote Similarity NPD5274 Clinical (unspecified phase)
0.6106 Remote Similarity NPD4134 Clinical (unspecified phase)
0.61 Remote Similarity NPD3246 Discontinued
0.6095 Remote Similarity NPD3967 Approved
0.6089 Remote Similarity NPD2222 Discontinued
0.608 Remote Similarity NPD272 Approved
0.6075 Remote Similarity NPD1003 Phase 2
0.607 Remote Similarity NPD1250 Clinical (unspecified phase)
0.6068 Remote Similarity NPD2947 Clinical (unspecified phase)
0.6066 Remote Similarity NPD4415 Approved
0.6065 Remote Similarity NPD3353 Approved
0.6058 Remote Similarity NPD6837 Clinical (unspecified phase)
0.6055 Remote Similarity NPD5198 Approved
0.6055 Remote Similarity NPD5199 Approved
0.6053 Remote Similarity NPD3360 Clinical (unspecified phase)
0.6048 Remote Similarity NPD4299 Phase 1
0.6048 Remote Similarity NPD8169 Discontinued
0.6044 Remote Similarity NPD175 Clinical (unspecified phase)
0.604 Remote Similarity NPD3870 Clinical (unspecified phase)
0.604 Remote Similarity NPD3871 Clinical (unspecified phase)
0.6039 Remote Similarity NPD2405 Phase 3
0.6027 Remote Similarity NPD6579 Phase 2
0.6009 Remote Similarity NPD1623 Approved
0.6009 Remote Similarity NPD2819 Clinical (unspecified phase)
0.6 Remote Similarity NPD5935 Discontinued
0.6 Remote Similarity NPD971 Clinical (unspecified phase)
0.5991 Remote Similarity NPD8493 Clinical (unspecified phase)
0.599 Remote Similarity NPD5016 Approved
0.599 Remote Similarity NPD1587 Approved
0.599 Remote Similarity NPD438 Approved
0.599 Remote Similarity NPD439 Approved
0.5981 Remote Similarity NPD7903 Clinical (unspecified phase)
0.598 Remote Similarity NPD5974 Approved
0.598 Remote Similarity NPD5973 Phase 2
0.5972 Remote Similarity NPD2130 Discontinued
0.597 Remote Similarity NPD7026 Phase 2
0.5968 Remote Similarity NPD510 Phase 1
0.5964 Remote Similarity NPD5887 Clinical (unspecified phase)
0.5962 Remote Similarity NPD7232 Discontinued
0.5951 Remote Similarity NPD4348 Clinical (unspecified phase)
0.5951 Remote Similarity NPD2004 Clinical (unspecified phase)
0.5949 Remote Similarity NPD1037 Clinical (unspecified phase)
0.5946 Remote Similarity NPD7717 Approved
0.5946 Remote Similarity NPD7716 Approved
0.5943 Remote Similarity NPD2008 Discontinued
0.5936 Remote Similarity NPD6470 Phase 3
0.5935 Remote Similarity NPD2408 Discontinued
0.5935 Remote Similarity NPD5510 Approved
0.5926 Remote Similarity NPD7656 Approved
0.5926 Remote Similarity NPD7657 Approved
0.5911 Remote Similarity NPD1657 Approved
0.5905 Remote Similarity NPD3891 Phase 2
0.5905 Remote Similarity NPD3890 Phase 2
0.5902 Remote Similarity NPD7098 Clinical (unspecified phase)
0.59 Remote Similarity NPD2137 Approved
0.59 Remote Similarity NPD2138 Approved
0.5896 Remote Similarity NPD5000 Phase 2
0.5896 Remote Similarity NPD3247 Clinical (unspecified phase)
0.5891 Remote Similarity NPD3315 Phase 3
0.5891 Remote Similarity NPD3913 Clinical (unspecified phase)
0.5882 Remote Similarity NPD2128 Phase 1
0.5865 Remote Similarity NPD1174 Phase 2
0.5864 Remote Similarity NPD4541 Clinical (unspecified phase)
0.5859 Remote Similarity NPD3041 Approved
0.5859 Remote Similarity NPD4155 Approved
0.5857 Remote Similarity NPD2911 Approved
0.5857 Remote Similarity NPD2912 Approved
0.5856 Remote Similarity NPD174 Discontinued
0.5851 Remote Similarity NPD2603 Clinical (unspecified phase)
0.585 Remote Similarity NPD3178 Discontinued
0.5847 Remote Similarity NPD4887 Discontinued
0.5847 Remote Similarity NPD4047 Discontinued
0.5845 Remote Similarity NPD953 Approved
0.5838 Remote Similarity NPD1586 Approved
0.5837 Remote Similarity NPD1982 Phase 1
0.5829 Remote Similarity NPD7727 Phase 2
0.5829 Remote Similarity NPD2590 Clinical (unspecified phase)
0.5826 Remote Similarity NPD2363 Discontinued
0.5825 Remote Similarity NPD1896 Approved
0.5822 Remote Similarity NPD6288 Clinical (unspecified phase)
0.5822 Remote Similarity NPD3379 Phase 2
0.5822 Remote Similarity NPD8115 Approved
0.5822 Remote Similarity NPD8114 Approved
0.5822 Remote Similarity NPD3380 Phase 3
0.5821 Remote Similarity NPD7401 Clinical (unspecified phase)
0.5818 Remote Similarity NPD1591 Approved
0.5817 Remote Similarity NPD7027 Phase 3
0.5814 Remote Similarity NPD6487 Approved
0.5814 Remote Similarity NPD6486 Approved
0.5813 Remote Similarity NPD5809 Phase 3
0.5813 Remote Similarity NPD645 Clinical (unspecified phase)
0.581 Remote Similarity NPD5854 Approved
0.5806 Remote Similarity NPD3915 Approved
0.5806 Remote Similarity NPD4863 Approved
0.5804 Remote Similarity NPD6752 Phase 1
0.5804 Remote Similarity NPD6753 Phase 1
0.5802 Remote Similarity NPD3774 Approved
0.5802 Remote Similarity NPD3773 Approved
0.5802 Remote Similarity NPD6802 Phase 3
0.5802 Remote Similarity NPD3775 Approved
0.58 Remote Similarity NPD3989 Phase 3
0.58 Remote Similarity NPD1618 Phase 2
0.58 Remote Similarity NPD1643 Phase 3
0.5799 Remote Similarity NPD7971 Clinical (unspecified phase)
0.5799 Remote Similarity NPD7970 Approved
0.5799 Remote Similarity NPD2547 Discontinued
0.5795 Remote Similarity NPD9582 Phase 3
0.5794 Remote Similarity NPD6271 Approved
0.5789 Remote Similarity NPD2880 Discontinued
0.5787 Remote Similarity NPD3856 Clinical (unspecified phase)
0.578 Remote Similarity NPD3917 Approved
0.578 Remote Similarity NPD3916 Clinical (unspecified phase)
0.578 Remote Similarity NPD3918 Approved
0.578 Remote Similarity NPD2411 Approved
0.5777 Remote Similarity NPD6180 Clinical (unspecified phase)
0.5775 Remote Similarity NPD499 Phase 3
0.5771 Remote Similarity NPD7888 Approved
0.5771 Remote Similarity NPD3990 Phase 3
0.5771 Remote Similarity NPD7887 Approved
0.5767 Remote Similarity NPD180 Clinical (unspecified phase)
0.5762 Remote Similarity NPD7204 Clinical (unspecified phase)
0.5761 Remote Similarity NPD9724 Phase 1
0.5758 Remote Similarity NPD7297 Phase 2
0.5758 Remote Similarity NPD4883 Approved
0.5758 Remote Similarity NPD7662 Clinical (unspecified phase)
0.5756 Remote Similarity NPD4334 Discontinued
0.5756 Remote Similarity NPD7175 Phase 1
0.5755 Remote Similarity NPD5333 Clinical (unspecified phase)
0.5753 Remote Similarity NPD4341 Clinical (unspecified phase)
0.5751 Remote Similarity NPD1016 Phase 2
0.5751 Remote Similarity NPD1015 Phase 2
0.575 Remote Similarity NPD3077 Approved
0.575 Remote Similarity NPD3079 Approved
0.575 Remote Similarity NPD3078 Approved
0.575 Remote Similarity NPD3076 Approved
0.5747 Remote Similarity NPD2812 Clinical (unspecified phase)
0.5747 Remote Similarity NPD2813 Phase 3
0.5746 Remote Similarity NPD200 Phase 2
0.5746 Remote Similarity NPD201 Phase 2
0.5745 Remote Similarity NPD7913 Clinical (unspecified phase)
0.5744 Remote Similarity NPD1215 Discontinued
0.5744 Remote Similarity NPD5611 Phase 2
0.5744 Remote Similarity NPD4213 Clinical (unspecified phase)
0.5742 Remote Similarity NPD1871 Approved
0.5742 Remote Similarity NPD4848 Phase 1
0.5738 Remote Similarity NPD9599 Approved
0.5737 Remote Similarity NPD2061 Approved
0.5735 Remote Similarity NPD3425 Discontinued
0.5735 Remote Similarity NPD2591 Phase 2
0.5733 Remote Similarity NPD6850 Phase 2
0.5733 Remote Similarity NPD6849 Phase 2
0.5733 Remote Similarity NPD6173 Approved
0.573 Remote Similarity NPD809 Discontinued

Structure

External Identifiers

PubChem CID  
ChEMBL   CHEMBL599321
ZINC  

Physicochemical Properties

Molecular Weight:  414.93
ALogP:  -0.2735
MLogP:  1.79
XLogP:  2.179
# Rotatable Bonds:  6
Polar Surface Area:  93.71
# H-Bond Aceptor:  7
# H-Bond Donor:  3
# Rings:  3
# Heavy Atoms:  21

Download Data

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