Natural Product: NPC469715

Natural Product ID:  NPC469715
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C11H10Br2ClN5O2
Standard InCHIKey:  HWUWOVNYRVOXGA-NJPICVDWSA-N
Standard InCHI:  InChI=1S/C11H10Br2ClN5O2/c12-4-3-5(16-8(4)13)9(21)19-1-2(14)7(20)11(19)6(3)17-10(15)18-11/h2,6-7,16,20H,1H2,(H3,15,17,18)/t2-,6?,7-,11?/m0/s1
Canonical SMILES:  N=C1NC2C3(N1)[C@@H](O)[C@H](CN3C(=O)c1c2c(Br)c([nH]1)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
NPO31051 Axinella brevistyla Species Axinellidae Eukaryota PMID[11754618]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT137 Cell Line L1210 Mus musculus IC50 = 2.5 ug/ml 19658408

  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 NPC469715 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
0.755 Intermediate Similarity NPC469814
0.75 Intermediate Similarity NPC271927
0.75 Intermediate Similarity NPC66642
0.7296 Intermediate Similarity NPC474696
0.7186 Intermediate Similarity NPC469976
0.7183 Intermediate Similarity NPC9635
0.7108 Intermediate Similarity NPC184932
0.7108 Intermediate Similarity NPC472861
0.7107 Intermediate Similarity NPC73687
0.71 Intermediate Similarity NPC476421
0.71 Intermediate Similarity NPC28096
0.71 Intermediate Similarity NPC227489
0.7015 Intermediate Similarity NPC226835
0.6933 Remote Similarity NPC475736
0.6912 Remote Similarity NPC136441
0.6909 Remote Similarity NPC476524
0.6854 Remote Similarity NPC19342
0.6814 Remote Similarity NPC80528
0.681 Remote Similarity NPC112489
0.681 Remote Similarity NPC46022
0.6784 Remote Similarity NPC469717
0.678 Remote Similarity NPC37268
0.6757 Remote Similarity NPC476525
0.6744 Remote Similarity NPC46811
0.673 Remote Similarity NPC63571
0.673 Remote Similarity NPC111566
0.6725 Remote Similarity NPC474195
0.6698 Remote Similarity NPC310633
0.6697 Remote Similarity NPC19696
0.6697 Remote Similarity NPC136957
0.6683 Remote Similarity NPC206148
0.6682 Remote Similarity NPC474258
0.6681 Remote Similarity NPC474196
0.6651 Remote Similarity NPC476413
0.6633 Remote Similarity NPC474236
0.662 Remote Similarity NPC476414
0.6618 Remote Similarity NPC97106
0.6606 Remote Similarity NPC174281
0.6606 Remote Similarity NPC475286
0.6605 Remote Similarity NPC243716
0.6575 Remote Similarity NPC474389
0.6569 Remote Similarity NPC474383
0.6542 Remote Similarity NPC473946
0.652 Remote Similarity NPC476418
0.6498 Remote Similarity NPC470730
0.6498 Remote Similarity NPC477176
0.6498 Remote Similarity NPC477175
0.6498 Remote Similarity NPC470729
0.6488 Remote Similarity NPC2414
0.6484 Remote Similarity NPC48117
0.6484 Remote Similarity NPC329765
0.6484 Remote Similarity NPC476526
0.6471 Remote Similarity NPC477177
0.6471 Remote Similarity NPC475969
0.6471 Remote Similarity NPC474877
0.6471 Remote Similarity NPC475859
0.6463 Remote Similarity NPC54744
0.6459 Remote Similarity NPC186068
0.6457 Remote Similarity NPC469716
0.6444 Remote Similarity NPC165743
0.6438 Remote Similarity NPC272174
0.6434 Remote Similarity NPC17487
0.6434 Remote Similarity NPC201831
0.6417 Remote Similarity NPC63279
0.6409 Remote Similarity NPC292361
0.6408 Remote Similarity NPC477107
0.6408 Remote Similarity NPC477108
0.6408 Remote Similarity NPC477109
0.64 Remote Similarity NPC473376
0.639 Remote Similarity NPC297642
0.6376 Remote Similarity NPC320968
0.6376 Remote Similarity NPC210123
0.6372 Remote Similarity NPC476423
0.6364 Remote Similarity NPC54214
0.636 Remote Similarity NPC162860
0.6359 Remote Similarity NPC274981
0.634 Remote Similarity NPC474896
0.6338 Remote Similarity NPC91179
0.6324 Remote Similarity NPC27296
0.6318 Remote Similarity NPC474180
0.6318 Remote Similarity NPC188821
0.6314 Remote Similarity NPC31097
0.6309 Remote Similarity NPC238945
0.6272 Remote Similarity NPC54420
0.6266 Remote Similarity NPC470731
0.6266 Remote Similarity NPC470732
0.6262 Remote Similarity NPC473706
0.625 Remote Similarity NPC156003
0.6245 Remote Similarity NPC71238
0.6244 Remote Similarity NPC217372
0.6244 Remote Similarity NPC183662
0.6244 Remote Similarity NPC15573
0.624 Remote Similarity NPC263117
0.624 Remote Similarity NPC125181
0.624 Remote Similarity NPC242872
0.6228 Remote Similarity NPC471191
0.6221 Remote Similarity NPC311282
0.6218 Remote Similarity NPC64216
0.6217 Remote Similarity NPC107077
0.6217 Remote Similarity NPC223791
0.6215 Remote Similarity NPC219336
0.621 Remote Similarity NPC473628
0.6207 Remote Similarity NPC471193
0.6207 Remote Similarity NPC471194
0.6205 Remote Similarity NPC171317
0.62 Remote Similarity NPC260041
0.6197 Remote Similarity NPC471192
0.619 Remote Similarity NPC14812
0.618 Remote Similarity NPC470703
0.6178 Remote Similarity NPC477004
0.6173 Remote Similarity NPC63031
0.6167 Remote Similarity NPC214142
0.6164 Remote Similarity NPC54981
0.6164 Remote Similarity NPC17059
0.6157 Remote Similarity NPC69843
0.6154 Remote Similarity NPC50562
0.6148 Remote Similarity NPC474357
0.6141 Remote Similarity NPC261251
0.614 Remote Similarity NPC165599
0.6137 Remote Similarity NPC470702
0.6137 Remote Similarity NPC473218
0.6135 Remote Similarity NPC474492
0.613 Remote Similarity NPC270918
0.6128 Remote Similarity NPC67658
0.6123 Remote Similarity NPC475506
0.6116 Remote Similarity NPC77061
0.6116 Remote Similarity NPC179701
0.6116 Remote Similarity NPC100547
0.6109 Remote Similarity NPC475874
0.6107 Remote Similarity NPC267078
0.6107 Remote Similarity NPC89987
0.6107 Remote Similarity NPC935
0.6106 Remote Similarity NPC470680
0.6106 Remote Similarity NPC100104
0.6104 Remote Similarity NPC143075
0.6102 Remote Similarity NPC472285
0.6096 Remote Similarity NPC155143
0.6094 Remote Similarity NPC72956
0.6091 Remote Similarity NPC95240
0.6091 Remote Similarity NPC322135
0.6091 Remote Similarity NPC223409
0.6089 Remote Similarity NPC262898
0.6079 Remote Similarity NPC77241
0.6079 Remote Similarity NPC166209
0.6079 Remote Similarity NPC269203
0.6079 Remote Similarity NPC13456
0.6078 Remote Similarity NPC478158
0.6075 Remote Similarity NPC321939
0.6074 Remote Similarity NPC124920
0.6074 Remote Similarity NPC34580
0.6074 Remote Similarity NPC304307
0.6074 Remote Similarity NPC118559
0.6073 Remote Similarity NPC133003
0.607 Remote Similarity NPC472843
0.6068 Remote Similarity NPC153980
0.6068 Remote Similarity NPC6865
0.6066 Remote Similarity NPC14288
0.6066 Remote Similarity NPC470323
0.6061 Remote Similarity NPC244741
0.6057 Remote Similarity NPC245055
0.6057 Remote Similarity NPC33064
0.6055 Remote Similarity NPC470205
0.6049 Remote Similarity NPC194740
0.6045 Remote Similarity NPC476527
0.6042 Remote Similarity NPC312942
0.6042 Remote Similarity NPC327095
0.6041 Remote Similarity NPC321592
0.6041 Remote Similarity NPC54803
0.6037 Remote Similarity NPC469896
0.6035 Remote Similarity NPC268744
0.6035 Remote Similarity NPC201266
0.6035 Remote Similarity NPC220797
0.6035 Remote Similarity NPC475914
0.6035 Remote Similarity NPC474318
0.6035 Remote Similarity NPC153123
0.6028 Remote Similarity NPC161861
0.6024 Remote Similarity NPC472207
0.6019 Remote Similarity NPC473380
0.6019 Remote Similarity NPC240088
0.6017 Remote Similarity NPC476817
0.6017 Remote Similarity NPC40455
0.6016 Remote Similarity NPC284888
0.6015 Remote Similarity NPC77101
0.5992 Remote Similarity NPC19170
0.5991 Remote Similarity NPC473640
0.5991 Remote Similarity NPC213629
0.5985 Remote Similarity NPC117980
0.5975 Remote Similarity NPC282247
0.5963 Remote Similarity NPC314281
0.5963 Remote Similarity NPC40530
0.5963 Remote Similarity NPC234403
0.5957 Remote Similarity NPC82370
0.5956 Remote Similarity NPC472295
0.5956 Remote Similarity NPC247735
0.5956 Remote Similarity NPC81802
0.5956 Remote Similarity NPC269886
0.5956 Remote Similarity NPC472210
0.5949 Remote Similarity NPC478157
0.5948 Remote Similarity NPC313280
0.5941 Remote Similarity NPC281049

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC469715 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
0.6486 Remote Similarity NPD7817 Phase 1
0.6404 Remote Similarity NPD7809 Clinical (unspecified phase)
0.6287 Remote Similarity NPD7716 Approved
0.6287 Remote Similarity NPD7717 Approved
0.6226 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6223 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6223 Remote Similarity NPD7970 Approved
0.6217 Remote Similarity NPD7704 Clinical (unspecified phase)
0.6214 Remote Similarity NPD2214 Approved
0.6214 Remote Similarity NPD2213 Approved
0.6201 Remote Similarity NPD8493 Clinical (unspecified phase)
0.6133 Remote Similarity NPD2947 Clinical (unspecified phase)
0.6123 Remote Similarity NPD7727 Phase 2
0.6114 Remote Similarity NPD8115 Approved
0.6114 Remote Similarity NPD8114 Approved
0.6104 Remote Similarity NPD2442 Approved
0.6104 Remote Similarity NPD2443 Approved
0.6092 Remote Similarity NPD1996 Discontinued
0.6085 Remote Similarity NPD3757 Clinical (unspecified phase)
0.6078 Remote Similarity NPD2408 Discontinued
0.607 Remote Similarity NPD7772 Phase 3
0.6061 Remote Similarity NPD8322 Phase 2
0.6043 Remote Similarity NPD2823 Clinical (unspecified phase)
0.6033 Remote Similarity NPD5887 Clinical (unspecified phase)
0.6026 Remote Similarity NPD3915 Approved
0.6009 Remote Similarity NPD5592 Clinical (unspecified phase)
0.6 Remote Similarity NPD3916 Clinical (unspecified phase)
0.6 Remote Similarity NPD7594 Clinical (unspecified phase)
0.6 Remote Similarity NPD3918 Approved
0.6 Remote Similarity NPD3917 Approved
0.5983 Remote Similarity NPD5017 Discontinued
0.5975 Remote Similarity NPD5001 Clinical (unspecified phase)
0.5974 Remote Similarity NPD6288 Clinical (unspecified phase)
0.5973 Remote Similarity NPD2290 Phase 3
0.5973 Remote Similarity NPD2289 Phase 3
0.5959 Remote Similarity NPD6035 Phase 2
0.5956 Remote Similarity NPD2004 Clinical (unspecified phase)
0.594 Remote Similarity NPD1600 Suspended
0.594 Remote Similarity NPD3968 Approved
0.5935 Remote Similarity NPD1575 Approved
0.5935 Remote Similarity NPD1573 Approved
0.5924 Remote Similarity NPD3353 Approved
0.5923 Remote Similarity NPD3410 Approved
0.5923 Remote Similarity NPD3411 Phase 2
0.5921 Remote Similarity NPD465 Clinical (unspecified phase)
0.5921 Remote Similarity NPD7459 Phase 2
0.5921 Remote Similarity NPD1990 Phase 2
0.5921 Remote Similarity NPD1991 Phase 2
0.5921 Remote Similarity NPD1992 Phase 2
0.5913 Remote Similarity NPD6837 Clinical (unspecified phase)
0.5913 Remote Similarity NPD7903 Clinical (unspecified phase)
0.5897 Remote Similarity NPD6376 Discontinued
0.5895 Remote Similarity NPD7621 Clinical (unspecified phase)
0.5885 Remote Similarity NPD276 Clinical (unspecified phase)
0.5885 Remote Similarity NPD460 Discontinued
0.5882 Remote Similarity NPD1096 Discontinued
0.5878 Remote Similarity NPD6165 Phase 2
0.5878 Remote Similarity NPD6164 Phase 2
0.5865 Remote Similarity NPD8096 Phase 3
0.5865 Remote Similarity NPD8097 Phase 3
0.5864 Remote Similarity NPD3178 Discontinued
0.5864 Remote Similarity NPD1783 Clinical (unspecified phase)
0.5857 Remote Similarity NPD3360 Clinical (unspecified phase)
0.5855 Remote Similarity NPD1506 Discontinued
0.5855 Remote Similarity NPD6328 Clinical (unspecified phase)
0.5837 Remote Similarity NPD8098 Approved
0.5837 Remote Similarity NPD8169 Discontinued
0.5833 Remote Similarity NPD8000 Clinical (unspecified phase)
0.5833 Remote Similarity NPD8271 Discontinued
0.5823 Remote Similarity NPD7789 Approved
0.5823 Remote Similarity NPD7790 Approved
0.5823 Remote Similarity NPD7951 Approved
0.5823 Remote Similarity NPD8013 Clinical (unspecified phase)
0.5823 Remote Similarity NPD7952 Approved
0.5823 Remote Similarity NPD7791 Approved
0.5823 Remote Similarity NPD7953 Approved
0.5823 Remote Similarity NPD7950 Approved
0.5819 Remote Similarity NPD4134 Clinical (unspecified phase)
0.5818 Remote Similarity NPD3989 Phase 3
0.5813 Remote Similarity NPD7730 Approved
0.5813 Remote Similarity NPD7731 Approved
0.5812 Remote Similarity NPD7568 Phase 1
0.5812 Remote Similarity NPD3967 Approved
0.5809 Remote Similarity NPD6578 Clinical (unspecified phase)
0.5808 Remote Similarity NPD2880 Discontinued
0.5805 Remote Similarity NPD4520 Approved
0.5801 Remote Similarity NPD2912 Approved
0.5801 Remote Similarity NPD4601 Approved
0.5801 Remote Similarity NPD2911 Approved
0.5801 Remote Similarity NPD4600 Approved
0.5796 Remote Similarity NPD7271 Approved
0.5792 Remote Similarity NPD3990 Phase 3
0.5791 Remote Similarity NPD8349 Phase 1
0.5789 Remote Similarity NPD7781 Approved
0.5789 Remote Similarity NPD7780 Approved
0.5785 Remote Similarity NPD5199 Approved
0.5785 Remote Similarity NPD5198 Approved
0.5785 Remote Similarity NPD534 Phase 2
0.5785 Remote Similarity NPD537 Phase 2
0.5785 Remote Similarity NPD6557 Phase 2
0.5783 Remote Similarity NPD6263 Clinical (unspecified phase)
0.5781 Remote Similarity NPD5807 Phase 2
0.5779 Remote Similarity NPD6995 Phase 1
0.5774 Remote Similarity NPD7557 Clinical (unspecified phase)
0.5773 Remote Similarity NPD1587 Approved
0.5771 Remote Similarity NPD6665 Discontinued
0.5769 Remote Similarity NPD5426 Phase 3
0.5768 Remote Similarity NPD2787 Clinical (unspecified phase)
0.5766 Remote Similarity NPD7824 Approved
0.5763 Remote Similarity NPD7232 Discontinued
0.5747 Remote Similarity NPD1643 Phase 3
0.5745 Remote Similarity NPD2008 Discontinued
0.5745 Remote Similarity NPD7001 Phase 3
0.574 Remote Similarity NPD7482 Phase 2
0.574 Remote Similarity NPD7483 Phase 2
0.5738 Remote Similarity NPD5510 Approved
0.5736 Remote Similarity NPD5461 Discontinued
0.5734 Remote Similarity NPD4524 Discontinued
0.5733 Remote Similarity NPD2009 Clinical (unspecified phase)
0.5733 Remote Similarity NPD3246 Discontinued
0.5727 Remote Similarity NPD3991 Approved
0.5727 Remote Similarity NPD3994 Approved
0.5727 Remote Similarity NPD3996 Approved
0.5727 Remote Similarity NPD3993 Approved
0.5727 Remote Similarity NPD3995 Approved
0.5727 Remote Similarity NPD3992 Approved
0.5726 Remote Similarity NPD8160 Phase 2
0.5726 Remote Similarity NPD1571 Phase 2
0.5721 Remote Similarity NPD7619 Phase 3
0.5721 Remote Similarity NPD7618 Phase 3
0.572 Remote Similarity NPD8410 Clinical (unspecified phase)
0.5714 Remote Similarity NPD7998 Clinical (unspecified phase)
0.5708 Remote Similarity NPD482 Approved
0.5708 Remote Similarity NPD1657 Approved
0.5708 Remote Similarity NPD3243 Approved
0.5702 Remote Similarity NPD3380 Phase 3
0.5702 Remote Similarity NPD8272 Phase 2
0.5702 Remote Similarity NPD3379 Phase 2
0.5702 Remote Similarity NPD2721 Clinical (unspecified phase)
0.5702 Remote Similarity NPD3247 Clinical (unspecified phase)
0.5702 Remote Similarity NPD7712 Clinical (unspecified phase)
0.5702 Remote Similarity NPD5643 Phase 2
0.5701 Remote Similarity NPD3999 Approved
0.5701 Remote Similarity NPD2590 Clinical (unspecified phase)
0.5701 Remote Similarity NPD3997 Approved
0.5701 Remote Similarity NPD3998 Approved
0.5697 Remote Similarity NPD6210 Phase 3
0.5691 Remote Similarity NPD6753 Phase 1
0.5691 Remote Similarity NPD6752 Phase 1
0.569 Remote Similarity NPD7470 Discontinued
0.569 Remote Similarity NPD3425 Discontinued
0.5684 Remote Similarity NPD3773 Approved
0.5684 Remote Similarity NPD3775 Approved
0.5684 Remote Similarity NPD6802 Phase 3
0.5684 Remote Similarity NPD3774 Approved
0.5682 Remote Similarity NPD4091 Approved
0.5678 Remote Similarity NPD3507 Phase 2
0.5676 Remote Similarity NPD4558 Phase 2
0.5674 Remote Similarity NPD1631 Approved
0.5673 Remote Similarity NPD4854 Phase 3
0.5672 Remote Similarity NPD7941 Phase 3
0.5671 Remote Similarity NPD6664 Approved
0.567 Remote Similarity NPD721 Approved
0.5665 Remote Similarity NPD4501 Approved
0.5665 Remote Similarity NPD4500 Approved
0.5658 Remote Similarity NPD1658 Discontinued
0.5657 Remote Similarity NPD1572 Phase 2
0.5656 Remote Similarity NPD4092 Approved
0.5656 Remote Similarity NPD7865 Approved
0.5656 Remote Similarity NPD4155 Approved
0.5647 Remote Similarity NPD1982 Phase 1
0.5647 Remote Similarity NPD2893 Phase 3
0.5647 Remote Similarity NPD7946 Pre-registration
0.5645 Remote Similarity NPD8289 Discontinued
0.5639 Remote Similarity NPD1284 Clinical (unspecified phase)
0.5638 Remote Similarity NPD8406 Clinical (unspecified phase)
0.5636 Remote Similarity NPD1586 Approved
0.5636 Remote Similarity NPD3522 Approved
0.5633 Remote Similarity NPD1896 Approved
0.5633 Remote Similarity NPD6579 Phase 2
0.5631 Remote Similarity NPD8386 Phase 2
0.563 Remote Similarity NPD2510 Approved
0.563 Remote Similarity NPD7666 Phase 3
0.563 Remote Similarity NPD6487 Approved
0.563 Remote Similarity NPD2509 Approved
0.563 Remote Similarity NPD6486 Approved
0.563 Remote Similarity NPD7665 Phase 2
0.5628 Remote Similarity NPD6449 Clinical (unspecified phase)
0.5628 Remote Similarity NPD4070 Clinical (unspecified phase)
0.5628 Remote Similarity NPD6173 Approved
0.5625 Remote Similarity NPD7070 Clinical (unspecified phase)
0.5622 Remote Similarity NPD7308 Discontinued
0.5619 Remote Similarity NPD706 Phase 1
0.5619 Remote Similarity NPD5820 Clinical (unspecified phase)
0.5618 Remote Similarity NPD7688 Phase 1
0.5617 Remote Similarity NPD3497 Clinical (unspecified phase)
0.5615 Remote Similarity NPD6470 Phase 3
0.5612 Remote Similarity NPD6732 Clinical (unspecified phase)
0.5612 Remote Similarity NPD2715 Clinical (unspecified phase)
0.5611 Remote Similarity NPD4385 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   42618900;11017120
ChEMBL   CHEMBL1162336
ZINC  

Physicochemical Properties

Molecular Weight:  436.89
ALogP:  0.2737
MLogP:  1.57
XLogP:  1.791
# Rotatable Bonds:  4
Polar Surface Area:  104.24
# H-Bond Aceptor:  7
# H-Bond Donor:  5
# Rings:  4
# Heavy Atoms:  21

Download Data

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