Natural Product: NPC477413

Natural Product ID:  NPC477413
Common Name:   Discorhabdin W
IUPAC Name:  
Synonyms:   Discorhabdin W
Molecular Formula:   C36H22Br2N6O4S2.C2HF3O2
Standard InCHIKey:  UDACHZDGIIXHRQ-OZBLHQGLSA-N
Standard InCHI:  InChI=1S/C36H22Br2N6O4S2.C2HF3O2/c37-17-11-35(3-7-41-31-25(35)27-23-15(1-5-39-27)13-43-29(23)33(31)47)21(9-19(17)45)49-50-22-10-20(46)18(38)12-36(22)4-8-42-32-26(36)28-24-16(2-6-40-28)14-44-30(24)34(32)48;3-2(4,5)1(6)7/h3-4,7-14,41-44H,1-2,5-6H2;(H,6,7)/t35-,36-;/m1./s1
Canonical SMILES:  OC(=O)C(F)(F)F.BrC1=C[C@]2(C=CNC3=C2C2=NCCc4c2c(C3=O)[nH]c4)C(=CC1=O)SSC1=CC(=O)C(=C[C@@]21C=CNC1=C2C2=NCCc3c2c(C1=O)[nH]c3)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
NPO32733 latrunculia sp. Species Latrunculiidae Eukaryota Anita Bay, in Milford Sound, Fiordland, New Zealand, at a depth of ~22 m 2003-NOV PMID[16378380]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT168 Cell Line P388 Mus musculus IC50 = 84 nM 16378380

  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 NPC477413 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
0.8511 High Similarity NPC79777
0.8511 High Similarity NPC234403
0.841 Intermediate Similarity NPC225622
0.841 Intermediate Similarity NPC221726
0.841 Intermediate Similarity NPC477414
0.8358 Intermediate Similarity NPC88115
0.8259 Intermediate Similarity NPC106757
0.8256 Intermediate Similarity NPC268966
0.822 Intermediate Similarity NPC182940
0.8191 Intermediate Similarity NPC262338
0.8154 Intermediate Similarity NPC477415
0.8154 Intermediate Similarity NPC23476
0.8154 Intermediate Similarity NPC474259
0.8071 Intermediate Similarity NPC475874
0.802 Intermediate Similarity NPC473628
0.7824 Intermediate Similarity NPC186068
0.7799 Intermediate Similarity NPC143075
0.7644 Intermediate Similarity NPC274981
0.7562 Intermediate Similarity NPC469359
0.7525 Intermediate Similarity NPC473946
0.7488 Intermediate Similarity NPC167710
0.7487 Intermediate Similarity NPC477042
0.7487 Intermediate Similarity NPC474492
0.7447 Intermediate Similarity NPC471655
0.7441 Intermediate Similarity NPC317701
0.7427 Intermediate Similarity NPC326422
0.7426 Intermediate Similarity NPC474258
0.7387 Intermediate Similarity NPC284775
0.7358 Intermediate Similarity NPC470680
0.7358 Intermediate Similarity NPC100104
0.7343 Intermediate Similarity NPC304203
0.733 Intermediate Similarity NPC476460
0.7286 Intermediate Similarity NPC476143
0.7233 Intermediate Similarity NPC103119
0.7212 Intermediate Similarity NPC216550
0.7206 Intermediate Similarity NPC477003
0.717 Intermediate Similarity NPC477004
0.7129 Intermediate Similarity NPC47190
0.7116 Intermediate Similarity NPC476252
0.7108 Intermediate Similarity NPC191415
0.7089 Intermediate Similarity NPC237414
0.7087 Intermediate Similarity NPC308931
0.7087 Intermediate Similarity NPC99939
0.7083 Intermediate Similarity NPC473878
0.7068 Intermediate Similarity NPC100726
0.7067 Intermediate Similarity NPC255909
0.7059 Intermediate Similarity NPC470703
0.7056 Intermediate Similarity NPC269203
0.7056 Intermediate Similarity NPC166209
0.7056 Intermediate Similarity NPC77241
0.7056 Intermediate Similarity NPC13456
0.7056 Intermediate Similarity NPC252338
0.7044 Intermediate Similarity NPC157583
0.7042 Intermediate Similarity NPC34837
0.7014 Intermediate Similarity NPC470702
0.7014 Intermediate Similarity NPC473218
0.7009 Intermediate Similarity NPC201266
0.7009 Intermediate Similarity NPC474318
0.7009 Intermediate Similarity NPC220797
0.7009 Intermediate Similarity NPC153123
0.7009 Intermediate Similarity NPC475914
0.7009 Intermediate Similarity NPC268744
0.7005 Intermediate Similarity NPC469563
0.6991 Remote Similarity NPC260900
0.6986 Remote Similarity NPC116555
0.6972 Remote Similarity NPC175602
0.6963 Remote Similarity NPC477044
0.6963 Remote Similarity NPC477041
0.6961 Remote Similarity NPC237188
0.6959 Remote Similarity NPC217021
0.6959 Remote Similarity NPC470679
0.6941 Remote Similarity NPC469577
0.6941 Remote Similarity NPC475410
0.693 Remote Similarity NPC74413
0.6916 Remote Similarity NPC227582
0.6916 Remote Similarity NPC475286
0.6916 Remote Similarity NPC174281
0.6916 Remote Similarity NPC74153
0.6909 Remote Similarity NPC469578
0.6908 Remote Similarity NPC102755
0.6904 Remote Similarity NPC477420
0.6904 Remote Similarity NPC477418
0.6898 Remote Similarity NPC121327
0.6878 Remote Similarity NPC61038
0.6875 Remote Similarity NPC467063
0.6872 Remote Similarity NPC324091
0.6853 Remote Similarity NPC74357
0.6852 Remote Similarity NPC136957
0.6852 Remote Similarity NPC19696
0.6852 Remote Similarity NPC477045
0.6847 Remote Similarity NPC469562
0.6847 Remote Similarity NPC220594
0.6842 Remote Similarity NPC133003
0.6835 Remote Similarity NPC143977
0.6832 Remote Similarity NPC70949
0.6827 Remote Similarity NPC117027
0.6822 Remote Similarity NPC157828
0.6822 Remote Similarity NPC195239
0.6814 Remote Similarity NPC477715
0.6798 Remote Similarity NPC471943
0.6791 Remote Similarity NPC11445
0.6784 Remote Similarity NPC477714
0.6776 Remote Similarity NPC473821
0.6773 Remote Similarity NPC477043
0.677 Remote Similarity NPC470731
0.6756 Remote Similarity NPC207866
0.6751 Remote Similarity NPC251391
0.6746 Remote Similarity NPC470205
0.6745 Remote Similarity NPC321708
0.674 Remote Similarity NPC477416
0.6733 Remote Similarity NPC115232
0.6733 Remote Similarity NPC71132
0.6713 Remote Similarity NPC102592
0.6713 Remote Similarity NPC476526
0.6713 Remote Similarity NPC79356
0.6713 Remote Similarity NPC48117
0.6713 Remote Similarity NPC329765
0.6711 Remote Similarity NPC110182
0.6711 Remote Similarity NPC471194
0.6711 Remote Similarity NPC473310
0.6711 Remote Similarity NPC471193
0.671 Remote Similarity NPC229893
0.6701 Remote Similarity NPC467188
0.6701 Remote Similarity NPC70406
0.67 Remote Similarity NPC80681
0.6698 Remote Similarity NPC17059
0.6696 Remote Similarity NPC470732
0.6695 Remote Similarity NPC474357
0.6695 Remote Similarity NPC476491
0.6684 Remote Similarity NPC123906
0.6684 Remote Similarity NPC102664
0.6682 Remote Similarity NPC78767
0.6682 Remote Similarity NPC473814
0.6681 Remote Similarity NPC470323
0.6667 Remote Similarity NPC82370
0.6667 Remote Similarity NPC151635
0.6667 Remote Similarity NPC267811
0.6667 Remote Similarity NPC473666
0.6667 Remote Similarity NPC72956
0.6653 Remote Similarity NPC935
0.6653 Remote Similarity NPC267078
0.6651 Remote Similarity NPC73994
0.665 Remote Similarity NPC233380
0.665 Remote Similarity NPC477611
0.665 Remote Similarity NPC252572
0.665 Remote Similarity NPC42372
0.6637 Remote Similarity NPC153980
0.6637 Remote Similarity NPC6865
0.6636 Remote Similarity NPC292361
0.6636 Remote Similarity NPC128244
0.6635 Remote Similarity NPC110158
0.6633 Remote Similarity NPC105811
0.6624 Remote Similarity NPC70155
0.6623 Remote Similarity NPC36405
0.6616 Remote Similarity NPC472260
0.6603 Remote Similarity NPC11126
0.6594 Remote Similarity NPC472285
0.659 Remote Similarity NPC294693
0.659 Remote Similarity NPC93390
0.6589 Remote Similarity NPC209917
0.6579 Remote Similarity NPC291517
0.6577 Remote Similarity NPC98715
0.6573 Remote Similarity NPC476527
0.657 Remote Similarity NPC161861
0.6567 Remote Similarity NPC476817
0.6562 Remote Similarity NPC46225
0.6562 Remote Similarity NPC225821
0.656 Remote Similarity NPC472293
0.6558 Remote Similarity NPC231536
0.6557 Remote Similarity NPC21429
0.6557 Remote Similarity NPC228835
0.6555 Remote Similarity NPC83774
0.6555 Remote Similarity NPC59269
0.655 Remote Similarity NPC209362
0.655 Remote Similarity NPC471192
0.6545 Remote Similarity NPC474767
0.6544 Remote Similarity NPC19342
0.654 Remote Similarity NPC475859
0.654 Remote Similarity NPC475969
0.6538 Remote Similarity NPC293216
0.6537 Remote Similarity NPC269270
0.6535 Remote Similarity NPC92796
0.6535 Remote Similarity NPC135141
0.6533 Remote Similarity NPC476524
0.6533 Remote Similarity NPC476525
0.6533 Remote Similarity NPC258062
0.6533 Remote Similarity NPC127677
0.6527 Remote Similarity NPC475635
0.6525 Remote Similarity NPC191382
0.6525 Remote Similarity NPC56109
0.6524 Remote Similarity NPC213468
0.6522 Remote Similarity NPC6982
0.652 Remote Similarity NPC317105
0.6518 Remote Similarity NPC472064
0.6514 Remote Similarity NPC202812
0.6511 Remote Similarity NPC909
0.6511 Remote Similarity NPC475338
0.6509 Remote Similarity NPC14686
0.6507 Remote Similarity NPC474412
0.6504 Remote Similarity NPC271862

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477413 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
0.7081 Intermediate Similarity NPD6180 Clinical (unspecified phase)
0.7039 Intermediate Similarity NPD3607 Clinical (unspecified phase)
0.6976 Remote Similarity NPD5473 Discontinued
0.6893 Remote Similarity NPD1291 Clinical (unspecified phase)
0.689 Remote Similarity NPD4426 Clinical (unspecified phase)
0.6794 Remote Similarity NPD7564 Discontinued
0.6777 Remote Similarity NPD4988 Discontinued
0.677 Remote Similarity NPD4851 Clinical (unspecified phase)
0.6757 Remote Similarity NPD6459 Phase 2
0.6744 Remote Similarity NPD7618 Phase 3
0.6744 Remote Similarity NPD7619 Phase 3
0.6731 Remote Similarity NPD2479 Phase 3
0.6731 Remote Similarity NPD2481 Approved
0.6713 Remote Similarity NPD4848 Phase 1
0.67 Remote Similarity NPD6446 Discontinued
0.6698 Remote Similarity NPD3961 Discontinued
0.6697 Remote Similarity NPD5901 Discontinued
0.6697 Remote Similarity NPD6288 Clinical (unspecified phase)
0.6667 Remote Similarity NPD6152 Phase 1
0.6667 Remote Similarity NPD5728 Clinical (unspecified phase)
0.6651 Remote Similarity NPD4922 Phase 2
0.6651 Remote Similarity NPD5820 Clinical (unspecified phase)
0.6635 Remote Similarity NPD2753 Discontinued
0.6622 Remote Similarity NPD7998 Clinical (unspecified phase)
0.6621 Remote Similarity NPD6137 Clinical (unspecified phase)
0.6592 Remote Similarity NPD2008 Discontinued
0.659 Remote Similarity NPD7024 Clinical (unspecified phase)
0.6587 Remote Similarity NPD3238 Discontinued
0.6584 Remote Similarity NPD6454 Clinical (unspecified phase)
0.6578 Remote Similarity NPD7704 Clinical (unspecified phase)
0.6566 Remote Similarity NPD2172 Phase 1
0.6564 Remote Similarity NPD2411 Approved
0.6548 Remote Similarity NPD1270 Approved
0.6547 Remote Similarity NPD5426 Phase 3
0.654 Remote Similarity NPD3178 Discontinued
0.6537 Remote Similarity NPD5198 Approved
0.6537 Remote Similarity NPD5199 Approved
0.6537 Remote Similarity NPD4643 Clinical (unspecified phase)
0.6533 Remote Similarity NPD2510 Approved
0.6533 Remote Similarity NPD2509 Approved
0.653 Remote Similarity NPD6664 Approved
0.6526 Remote Similarity NPD6610 Clinical (unspecified phase)
0.6525 Remote Similarity NPD7781 Approved
0.6525 Remote Similarity NPD7780 Approved
0.6516 Remote Similarity NPD8248 Clinical (unspecified phase)
0.6515 Remote Similarity NPD4374 Clinical (unspecified phase)
0.6509 Remote Similarity NPD7401 Clinical (unspecified phase)
0.6507 Remote Similarity NPD6481 Clinical (unspecified phase)
0.6507 Remote Similarity NPD4075 Phase 2
0.6504 Remote Similarity NPD1600 Suspended
0.6491 Remote Similarity NPD7454 Approved
0.6491 Remote Similarity NPD7455 Approved
0.6486 Remote Similarity NPD5017 Discontinued
0.6478 Remote Similarity NPD3389 Approved
0.6478 Remote Similarity NPD3394 Approved
0.6478 Remote Similarity NPD3393 Approved
0.6476 Remote Similarity NPD4051 Discontinued
0.6463 Remote Similarity NPD5888 Phase 2
0.646 Remote Similarity NPD2442 Approved
0.646 Remote Similarity NPD2443 Approved
0.6457 Remote Similarity NPD4924 Clinical (unspecified phase)
0.6456 Remote Similarity NPD2642 Approved
0.6456 Remote Similarity NPD2639 Approved
0.6447 Remote Similarity NPD4614 Clinical (unspecified phase)
0.6438 Remote Similarity NPD5855 Phase 3
0.6438 Remote Similarity NPD5853 Phase 3
0.6432 Remote Similarity NPD2095 Phase 2
0.6432 Remote Similarity NPD3100 Discontinued
0.6432 Remote Similarity NPD2092 Phase 2
0.6432 Remote Similarity NPD2094 Phase 2
0.6429 Remote Similarity NPD4304 Discovery
0.6429 Remote Similarity NPD6044 Discontinued
0.6426 Remote Similarity NPD7661 Clinical (unspecified phase)
0.6425 Remote Similarity NPD2185 Clinical (unspecified phase)
0.6425 Remote Similarity NPD2640 Approved
0.6425 Remote Similarity NPD1343 Approved
0.6425 Remote Similarity NPD1982 Phase 1
0.6425 Remote Similarity NPD2641 Approved
0.6418 Remote Similarity NPD2837 Discontinued
0.6415 Remote Similarity NPD6277 Clinical (unspecified phase)
0.6409 Remote Similarity NPD7027 Phase 3
0.6404 Remote Similarity NPD7825 Clinical (unspecified phase)
0.6402 Remote Similarity NPD2096 Phase 2
0.6402 Remote Similarity NPD2091 Phase 2
0.6396 Remote Similarity NPD2405 Phase 3
0.6393 Remote Similarity NPD460 Discontinued
0.639 Remote Similarity NPD5400 Approved
0.6387 Remote Similarity NPD1627 Clinical (unspecified phase)
0.6385 Remote Similarity NPD4011 Clinical (unspecified phase)
0.6384 Remote Similarity NPD7187 Phase 2
0.6381 Remote Similarity NPD482 Approved
0.6378 Remote Similarity NPD1722 Approved
0.6373 Remote Similarity NPD2213 Approved
0.6373 Remote Similarity NPD2214 Approved
0.6372 Remote Similarity NPD7289 Clinical (unspecified phase)
0.6359 Remote Similarity NPD3323 Discontinued
0.6359 Remote Similarity NPD7175 Phase 1
0.6356 Remote Similarity NPD2121 Clinical (unspecified phase)
0.6351 Remote Similarity NPD749 Clinical (unspecified phase)
0.6351 Remote Similarity NPD7204 Clinical (unspecified phase)
0.6344 Remote Similarity NPD3905 Phase 3
0.6343 Remote Similarity NPD7026 Phase 2
0.6335 Remote Similarity NPD2290 Phase 3
0.6335 Remote Similarity NPD2289 Phase 3
0.6332 Remote Similarity NPD7809 Clinical (unspecified phase)
0.633 Remote Similarity NPD5686 Approved
0.633 Remote Similarity NPD5685 Approved
0.633 Remote Similarity NPD4499 Approved
0.6327 Remote Similarity NPD4299 Phase 1
0.6321 Remote Similarity NPD6203 Clinical (unspecified phase)
0.6316 Remote Similarity NPD7665 Phase 2
0.6316 Remote Similarity NPD7666 Phase 3
0.6316 Remote Similarity NPD7191 Phase 2
0.6313 Remote Similarity NPD3486 Clinical (unspecified phase)
0.6304 Remote Similarity NPD8013 Clinical (unspecified phase)
0.6303 Remote Similarity NPD4883 Approved
0.6293 Remote Similarity NPD7970 Approved
0.6293 Remote Similarity NPD7971 Clinical (unspecified phase)
0.6288 Remote Similarity NPD2408 Discontinued
0.6287 Remote Similarity NPD6173 Approved
0.6286 Remote Similarity NPD3609 Approved
0.6286 Remote Similarity NPD3610 Approved
0.6281 Remote Similarity NPD7790 Approved
0.6281 Remote Similarity NPD7791 Approved
0.6281 Remote Similarity NPD7952 Approved
0.6281 Remote Similarity NPD7951 Approved
0.6281 Remote Similarity NPD7789 Approved
0.6281 Remote Similarity NPD7953 Approved
0.6281 Remote Similarity NPD7950 Approved
0.628 Remote Similarity NPD3583 Phase 2
0.6279 Remote Similarity NPD5106 Approved
0.6279 Remote Similarity NPD5105 Approved
0.6279 Remote Similarity NPD3319 Phase 1
0.6279 Remote Similarity NPD3318 Approved
0.6279 Remote Similarity NPD3320 Approved
0.6273 Remote Similarity NPD7098 Clinical (unspecified phase)
0.6272 Remote Similarity NPD8493 Clinical (unspecified phase)
0.6272 Remote Similarity NPD4913 Phase 3
0.6272 Remote Similarity NPD1506 Discontinued
0.6272 Remote Similarity NPD6838 Clinical (unspecified phase)
0.6267 Remote Similarity NPD7903 Clinical (unspecified phase)
0.6267 Remote Similarity NPD6217 Discontinued
0.6267 Remote Similarity NPD5809 Phase 3
0.6262 Remote Similarity NPD1404 Approved
0.6262 Remote Similarity NPD6595 Phase 3
0.6262 Remote Similarity NPD1403 Approved
0.625 Remote Similarity NPD5854 Approved
0.625 Remote Similarity NPD7000 Clinical (unspecified phase)
0.625 Remote Similarity NPD6999 Discontinued
0.625 Remote Similarity NPD6787 Phase 2
0.6244 Remote Similarity NPD3506 Approved
0.6244 Remote Similarity NPD3505 Approved
0.6239 Remote Similarity NPD5590 Clinical (unspecified phase)
0.6239 Remote Similarity NPD2881 Approved
0.6239 Remote Similarity NPD8000 Clinical (unspecified phase)
0.6239 Remote Similarity NPD5818 Discontinued
0.6239 Remote Similarity NPD2879 Approved
0.6232 Remote Similarity NPD6771 Discontinued
0.6232 Remote Similarity NPD1853 Clinical (unspecified phase)
0.6229 Remote Similarity NPD6242 Discontinued
0.6226 Remote Similarity NPD5065 Approved
0.6226 Remote Similarity NPD4128 Approved
0.6226 Remote Similarity NPD4736 Clinical (unspecified phase)
0.6224 Remote Similarity NPD7824 Approved
0.6215 Remote Similarity NPD4079 Approved
0.6215 Remote Similarity NPD4076 Approved
0.6213 Remote Similarity NPD6470 Phase 3
0.6207 Remote Similarity NPD7594 Clinical (unspecified phase)
0.6205 Remote Similarity NPD198 Clinical (unspecified phase)
0.6195 Remote Similarity NPD3891 Phase 2
0.6195 Remote Similarity NPD3890 Phase 2
0.6193 Remote Similarity NPD786 Approved
0.6188 Remote Similarity NPD1851 Clinical (unspecified phase)
0.6188 Remote Similarity NPD6226 Phase 3
0.6184 Remote Similarity NPD7207 Approved
0.6184 Remote Similarity NPD6987 Phase 1
0.6184 Remote Similarity NPD8115 Approved
0.6184 Remote Similarity NPD8114 Approved
0.6184 Remote Similarity NPD3947 Discontinued
0.6184 Remote Similarity NPD7209 Approved
0.6184 Remote Similarity NPD7208 Approved
0.6182 Remote Similarity NPD1905 Clinical (unspecified phase)
0.6179 Remote Similarity NPD4524 Discontinued
0.6174 Remote Similarity NPD7947 Clinical (unspecified phase)
0.6168 Remote Similarity NPD4181 Approved
0.6167 Remote Similarity NPD8073 Approved
0.6167 Remote Similarity NPD8289 Discontinued
0.6164 Remote Similarity NPD8431 Approved
0.6164 Remote Similarity NPD7470 Discontinued
0.6163 Remote Similarity NPD6986 Phase 1
0.6161 Remote Similarity NPD1573 Approved
0.6161 Remote Similarity NPD5446 Phase 2
0.6161 Remote Similarity NPD2880 Discontinued
0.6161 Remote Similarity NPD1575 Approved
0.616 Remote Similarity NPD1996 Discontinued
0.6157 Remote Similarity NPD7010 Phase 3
0.6157 Remote Similarity NPD3967 Approved
0.6157 Remote Similarity NPD7958 Clinical (unspecified phase)
0.6157 Remote Similarity NPD7957 Phase 1
0.6154 Remote Similarity NPD2385 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   44584246
ChEMBL   CHEMBL509693
ZINC  

Physicochemical Properties

Molecular Weight:  823.95
ALogP:  -1.2064
MLogP:  3.88
XLogP:  5.422
# Rotatable Bonds:  5
Polar Surface Area:  203
# H-Bond Aceptor:  10
# H-Bond Donor:  4
# Rings:  10
# Heavy Atoms:  50

Download Data

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