Drug Information

Drug ID:  NPD7459
Drug Name:  Brostallicin
Molecular Formula:  C30H35BrN12O5
Canonical SMILES:  NC(=N)NCCNC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)NC(=O)c1cc(cn1C)N=C(C(=C)Br)O
Standard InCHI:  InChI=1S/C30H35BrN12O5/c1-16(31)25(44)36-17-9-22(41(3)12-17)27(46)38-19-11-24(43(5)14-19)29(48)39-20-10-23(42(4)15-20)28(47)37-18-8-21(40(2)13-18)26(45)34-6-7-35-30(32)33/h8-15H,1,6-7H2,2-5H3,(H,34,45)(H,36,44)(H,37,47)(H,38,46)(H,39,48)(H4,32,33,35)
Standard InCHIKey:  RXOVOXFAAGIKDQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7459

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.8933 NPC270834
High Similarity 0.882 NPC40530
High Similarity 0.882 NPC314281
Intermediate Similarity 0.8495 NPC210123
Intermediate Similarity 0.7716 NPC174281
Intermediate Similarity 0.7716 NPC475286
Intermediate Similarity 0.7688 NPC54214
Intermediate Similarity 0.7665 NPC329765
Intermediate Similarity 0.7665 NPC48117
Intermediate Similarity 0.7665 NPC476526
Intermediate Similarity 0.7638 NPC19696
Intermediate Similarity 0.7638 NPC136957
Intermediate Similarity 0.7617 NPC476527
Intermediate Similarity 0.7526 NPC63571
Intermediate Similarity 0.7526 NPC111566
Intermediate Similarity 0.75 NPC227489
Intermediate Similarity 0.75 NPC28096
Intermediate Similarity 0.75 NPC226835
Intermediate Similarity 0.75 NPC476421
Intermediate Similarity 0.7487 NPC310633
Intermediate Similarity 0.7427 NPC476524
Intermediate Similarity 0.7421 NPC178664
Intermediate Similarity 0.7419 NPC476418
Intermediate Similarity 0.7358 NPC469717
Intermediate Similarity 0.7343 NPC476525
Intermediate Similarity 0.73 NPC19342
Intermediate Similarity 0.7292 NPC136441
Intermediate Similarity 0.7268 NPC469716
Intermediate Similarity 0.7245 NPC469814
Intermediate Similarity 0.722 NPC9635
Intermediate Similarity 0.7219 NPC473706
Intermediate Similarity 0.7174 NPC472260
Intermediate Similarity 0.715 NPC97106
Intermediate Similarity 0.7143 NPC206148
Intermediate Similarity 0.7044 NPC476414
Intermediate Similarity 0.7021 NPC27296
Remote Similarity 0.6995 NPC476413
Remote Similarity 0.6951 NPC69843
Remote Similarity 0.6912 NPC267811
Remote Similarity 0.6889 NPC472288
Remote Similarity 0.6867 NPC66642
Remote Similarity 0.6844 NPC470323
Remote Similarity 0.6837 NPC80528
Remote Similarity 0.6832 NPC112489
Remote Similarity 0.6825 NPC317701
Remote Similarity 0.6814 NPC935
Remote Similarity 0.6814 NPC267078
Remote Similarity 0.68 NPC184932
Remote Similarity 0.68 NPC472861
Remote Similarity 0.6788 NPC306160
Remote Similarity 0.6784 NPC474357
Remote Similarity 0.6753 NPC474383
Remote Similarity 0.675 NPC16659
Remote Similarity 0.6749 NPC46022
Remote Similarity 0.6737 NPC474236
Remote Similarity 0.6734 NPC473380
Remote Similarity 0.6734 NPC240088
Remote Similarity 0.67 NPC265710
Remote Similarity 0.6683 NPC46811
Remote Similarity 0.6667 NPC171317
Remote Similarity 0.6636 NPC473376
Remote Similarity 0.6635 NPC188821
Remote Similarity 0.6635 NPC474180
Remote Similarity 0.662 NPC116555
Remote Similarity 0.6618 NPC476460
Remote Similarity 0.6593 NPC291517
Remote Similarity 0.6588 NPC474389
Remote Similarity 0.6582 NPC233380
Remote Similarity 0.655 NPC37268
Remote Similarity 0.6543 NPC260041
Remote Similarity 0.6531 NPC73687
Remote Similarity 0.6503 NPC23215
Remote Similarity 0.65 NPC470702
Remote Similarity 0.65 NPC473218
Remote Similarity 0.65 NPC71236
Remote Similarity 0.6488 NPC477003
Remote Similarity 0.6486 NPC147983
Remote Similarity 0.6486 NPC177996
Remote Similarity 0.6476 NPC304203
Remote Similarity 0.6476 NPC326422
Remote Similarity 0.6471 NPC470703
Remote Similarity 0.6471 NPC282247
Remote Similarity 0.6456 NPC99939
Remote Similarity 0.6456 NPC476423
Remote Similarity 0.6456 NPC308931
Remote Similarity 0.6455 NPC320968
Remote Similarity 0.6438 NPC107077
Remote Similarity 0.6438 NPC223791
Remote Similarity 0.6422 NPC54420
Remote Similarity 0.6418 NPC271927
Remote Similarity 0.6404 NPC19170
Remote Similarity 0.6402 NPC477004
Remote Similarity 0.6396 NPC253687
Remote Similarity 0.6396 NPC54744
Remote Similarity 0.6392 NPC33229
Remote Similarity 0.6391 NPC156003
Remote Similarity 0.6388 NPC327095
Remote Similarity 0.6388 NPC312942
Remote Similarity 0.638 NPC54981
Remote Similarity 0.6368 NPC469976
Remote Similarity 0.6364 NPC162860
Remote Similarity 0.6364 NPC213629
Remote Similarity 0.636 NPC40455
Remote Similarity 0.636 NPC476817
Remote Similarity 0.6346 NPC94752
Remote Similarity 0.633 NPC88115
Remote Similarity 0.6327 NPC63109
Remote Similarity 0.6326 NPC153123
Remote Similarity 0.6326 NPC268744
Remote Similarity 0.6326 NPC201266
Remote Similarity 0.6326 NPC475914
Remote Similarity 0.6326 NPC220797
Remote Similarity 0.6326 NPC474318
Remote Similarity 0.632 NPC297862
Remote Similarity 0.6306 NPC82370
Remote Similarity 0.6303 NPC17487
Remote Similarity 0.6303 NPC201831
Remote Similarity 0.6296 NPC166209
Remote Similarity 0.6296 NPC77241
Remote Similarity 0.6296 NPC269203
Remote Similarity 0.6296 NPC13456
Remote Similarity 0.6286 NPC209917
Remote Similarity 0.6283 NPC475736
Remote Similarity 0.6278 NPC471193
Remote Similarity 0.6278 NPC471194
Remote Similarity 0.6278 NPC153980
Remote Similarity 0.6278 NPC6865
Remote Similarity 0.6276 NPC477108
Remote Similarity 0.6276 NPC477109
Remote Similarity 0.6276 NPC477107
Remote Similarity 0.627 NPC150592
Remote Similarity 0.6267 NPC470731
Remote Similarity 0.6267 NPC470732
Remote Similarity 0.626 NPC77101
Remote Similarity 0.6256 NPC324091
Remote Similarity 0.6244 NPC71238
Remote Similarity 0.6239 NPC106757
Remote Similarity 0.6239 NPC238945
Remote Similarity 0.6238 NPC17059
Remote Similarity 0.6233 NPC72956
Remote Similarity 0.6225 NPC469529
Remote Similarity 0.622 NPC133003
Remote Similarity 0.6219 NPC474696
Remote Similarity 0.6218 NPC100726
Remote Similarity 0.6216 NPC20021
Remote Similarity 0.6214 NPC11126
Remote Similarity 0.6211 NPC197068
Remote Similarity 0.6204 NPC131887
Remote Similarity 0.6195 NPC476419
Remote Similarity 0.6175 NPC293917
Remote Similarity 0.6172 NPC228835
Remote Similarity 0.6169 NPC2414
Remote Similarity 0.6165 NPC284775
Remote Similarity 0.6157 NPC474195
Remote Similarity 0.6157 NPC167710
Remote Similarity 0.6154 NPC191415
Remote Similarity 0.6154 NPC473878
Remote Similarity 0.6148 NPC478030
Remote Similarity 0.6147 NPC229893
Remote Similarity 0.614 NPC477714
Remote Similarity 0.6139 NPC478183
Remote Similarity 0.6136 NPC138562
Remote Similarity 0.6133 NPC477413
Remote Similarity 0.6129 NPC473640
Remote Similarity 0.6124 NPC470205
Remote Similarity 0.6123 NPC471192
Remote Similarity 0.6123 NPC36405
Remote Similarity 0.6121 NPC474196
Remote Similarity 0.6119 NPC475506
Remote Similarity 0.6119 NPC478182
Remote Similarity 0.6111 NPC102592
Remote Similarity 0.6111 NPC79356
Remote Similarity 0.6106 NPC477042
Remote Similarity 0.6106 NPC182940
Remote Similarity 0.6104 NPC253987
Remote Similarity 0.6102 NPC89987
Remote Similarity 0.6101 NPC237414
Remote Similarity 0.6101 NPC474767
Remote Similarity 0.6101 NPC100321
Remote Similarity 0.6096 NPC477715
Remote Similarity 0.6096 NPC472285
Remote Similarity 0.6095 NPC108011
Remote Similarity 0.6092 NPC478028
Remote Similarity 0.6091 NPC472069
Remote Similarity 0.6091 NPC155143
Remote Similarity 0.6091 NPC472062
Remote Similarity 0.6091 NPC472063
Remote Similarity 0.6087 NPC272174
Remote Similarity 0.6083 NPC78767
Remote Similarity 0.6083 NPC473814
Remote Similarity 0.6081 NPC472064
Remote Similarity 0.6078 NPC64216
Remote Similarity 0.6071 NPC478158
Remote Similarity 0.6071 NPC471655
Remote Similarity 0.607 NPC470203
Remote Similarity 0.6068 NPC476491
Remote Similarity 0.6065 NPC93390
Remote Similarity 0.6062 NPC75634
Remote Similarity 0.6061 NPC75135
Remote Similarity 0.6061 NPC474896

Drug Structure

External Identifiers

TTD   DNCL002299
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918408
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  722.20
ALogP  -1.4449
MLogP  2.78
XLogP  0.997
HDA  17
HBD  8
Rotatable Bonds  24
TPSA  230.61
RO5 Violation  3