Drug Information

Drug ID:  NPD3319
Drug Name:  Rucaparib Phosphate
Molecular Formula:  C19H18FN3O.H3O4P
Canonical SMILES:  OP(=O)(O)O.CNCc1ccc(cc1)c1[nH]c2c3c1CCNC(=O)c3cc(c2)F
Standard InCHI:  InChI=1S/C19H18FN3O.H3O4P/c1-21-10-11-2-4-12(5-3-11)18-14-6-7-22-19(24)15-8-13(20)9-16(23-18)17(14)15;1-5(2,3)4/h2-5,8-9,21,23H,6-7,10H2,1H3,(H,22,24);(H3,1,2,3,4)
Standard InCHIKey:  FCCGJTKEKXUBFZ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3319

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 0.8514 NPC470205
Intermediate Similarity 0.8418 NPC133003
Intermediate Similarity 0.8232 NPC324091
Intermediate Similarity 0.8187 NPC476460
Intermediate Similarity 0.8156 NPC477003
Intermediate Similarity 0.8068 NPC293216
Intermediate Similarity 0.8066 NPC135601
Intermediate Similarity 0.8066 NPC141612
Intermediate Similarity 0.8066 NPC17273
Intermediate Similarity 0.8059 NPC76982
Intermediate Similarity 0.7956 NPC21429
Intermediate Similarity 0.7912 NPC308931
Intermediate Similarity 0.7912 NPC99939
Intermediate Similarity 0.791 NPC161861
Intermediate Similarity 0.7877 NPC284775
Intermediate Similarity 0.7874 NPC21174
Intermediate Similarity 0.7874 NPC271797
Intermediate Similarity 0.7845 NPC470677
Intermediate Similarity 0.7844 NPC470440
Intermediate Similarity 0.7829 NPC115232
Intermediate Similarity 0.7821 NPC151635
Intermediate Similarity 0.7797 NPC471943
Intermediate Similarity 0.7727 NPC71132
Intermediate Similarity 0.7727 NPC42372
Intermediate Similarity 0.7725 NPC79356
Intermediate Similarity 0.7725 NPC102592
Intermediate Similarity 0.772 NPC317701
Intermediate Similarity 0.7714 NPC214106
Intermediate Similarity 0.7713 NPC304203
Intermediate Similarity 0.7692 NPC91179
Intermediate Similarity 0.7692 NPC88110
Intermediate Similarity 0.7637 NPC11126
Intermediate Similarity 0.7611 NPC252572
Intermediate Similarity 0.7604 NPC477004
Intermediate Similarity 0.7594 NPC473666
Intermediate Similarity 0.7568 NPC228835
Intermediate Similarity 0.756 NPC63157
Intermediate Similarity 0.756 NPC473868
Intermediate Similarity 0.7558 NPC33421
Intermediate Similarity 0.7545 NPC312092
Intermediate Similarity 0.7526 NPC471944
Intermediate Similarity 0.7514 NPC194881
Intermediate Similarity 0.7487 NPC476073
Intermediate Similarity 0.7486 NPC114637
Intermediate Similarity 0.7462 NPC471191
Intermediate Similarity 0.7459 NPC191415
Intermediate Similarity 0.7443 NPC286427
Intermediate Similarity 0.7439 NPC475450
Intermediate Similarity 0.7435 NPC326422
Intermediate Similarity 0.7419 NPC117027
Intermediate Similarity 0.7409 NPC167710
Intermediate Similarity 0.7409 NPC227582
Intermediate Similarity 0.7401 NPC41257
Intermediate Similarity 0.7401 NPC56765
Intermediate Similarity 0.7401 NPC206819
Intermediate Similarity 0.7401 NPC318065
Intermediate Similarity 0.7394 NPC94752
Intermediate Similarity 0.7382 NPC47190
Intermediate Similarity 0.7382 NPC272458
Intermediate Similarity 0.7382 NPC472292
Intermediate Similarity 0.7378 NPC22079
Intermediate Similarity 0.7371 NPC131887
Intermediate Similarity 0.7371 NPC200214
Intermediate Similarity 0.7368 NPC329858
Intermediate Similarity 0.7365 NPC325252
Intermediate Similarity 0.7363 NPC6982
Intermediate Similarity 0.736 NPC215584
Intermediate Similarity 0.736 NPC44773
Intermediate Similarity 0.7358 NPC472293
Intermediate Similarity 0.7354 NPC17059
Intermediate Similarity 0.7351 NPC213468
Intermediate Similarity 0.7346 NPC250361
Intermediate Similarity 0.7344 NPC269886
Intermediate Similarity 0.7344 NPC472210
Intermediate Similarity 0.7344 NPC247735
Intermediate Similarity 0.7344 NPC81802
Intermediate Similarity 0.7344 NPC472295
Intermediate Similarity 0.7341 NPC477134
Intermediate Similarity 0.7341 NPC21605
Intermediate Similarity 0.7333 NPC201266
Intermediate Similarity 0.7333 NPC74413
Intermediate Similarity 0.7333 NPC268744
Intermediate Similarity 0.7333 NPC153123
Intermediate Similarity 0.7333 NPC475914
Intermediate Similarity 0.7333 NPC220797
Intermediate Similarity 0.7333 NPC474318
Intermediate Similarity 0.7326 NPC314372
Intermediate Similarity 0.7326 NPC102755
Intermediate Similarity 0.7317 NPC473587
Intermediate Similarity 0.7312 NPC469896
Intermediate Similarity 0.7312 NPC477042
Intermediate Similarity 0.731 NPC474116
Intermediate Similarity 0.731 NPC190296
Intermediate Similarity 0.7308 NPC194411
Intermediate Similarity 0.7306 NPC195239
Intermediate Similarity 0.7306 NPC157828
Intermediate Similarity 0.7305 NPC198988
Intermediate Similarity 0.7304 NPC322064
Intermediate Similarity 0.7302 NPC160381
Intermediate Similarity 0.7297 NPC234987
Intermediate Similarity 0.7296 NPC166209
Intermediate Similarity 0.7296 NPC269203
Intermediate Similarity 0.7296 NPC77241
Intermediate Similarity 0.7296 NPC13456
Intermediate Similarity 0.7296 NPC252338
Intermediate Similarity 0.7294 NPC238499
Intermediate Similarity 0.7294 NPC469779
Intermediate Similarity 0.7294 NPC59084
Intermediate Similarity 0.7294 NPC469761
Intermediate Similarity 0.7294 NPC469783
Intermediate Similarity 0.7294 NPC2949
Intermediate Similarity 0.7294 NPC469767
Intermediate Similarity 0.7294 NPC469780
Intermediate Similarity 0.7294 NPC469768
Intermediate Similarity 0.7294 NPC469784
Intermediate Similarity 0.7278 NPC90723
Intermediate Similarity 0.7277 NPC314333
Intermediate Similarity 0.7273 NPC475428
Intermediate Similarity 0.7268 NPC11445
Intermediate Similarity 0.7262 NPC218268
Intermediate Similarity 0.7259 NPC300183
Intermediate Similarity 0.7258 NPC219336
Intermediate Similarity 0.7257 NPC24678
Intermediate Similarity 0.7257 NPC53947
Intermediate Similarity 0.7257 NPC105818
Intermediate Similarity 0.7256 NPC473762
Intermediate Similarity 0.7251 NPC58268
Intermediate Similarity 0.7251 NPC114033
Intermediate Similarity 0.7251 NPC129412
Intermediate Similarity 0.7251 NPC101130
Intermediate Similarity 0.7251 NPC469766
Intermediate Similarity 0.7247 NPC299594
Intermediate Similarity 0.7245 NPC472297
Intermediate Similarity 0.7245 NPC472296
Intermediate Similarity 0.7241 NPC6865
Intermediate Similarity 0.7241 NPC153980
Intermediate Similarity 0.7238 NPC233380
Intermediate Similarity 0.7235 NPC73767
Intermediate Similarity 0.7229 NPC179365
Intermediate Similarity 0.7225 NPC111602
Intermediate Similarity 0.7225 NPC196251
Intermediate Similarity 0.7225 NPC102338
Intermediate Similarity 0.7225 NPC63199
Intermediate Similarity 0.7222 NPC162730
Intermediate Similarity 0.7222 NPC242116
Intermediate Similarity 0.7222 NPC260900
Intermediate Similarity 0.7219 NPC16659
Intermediate Similarity 0.7219 NPC84911
Intermediate Similarity 0.7216 NPC294693
Intermediate Similarity 0.7207 NPC135141
Intermediate Similarity 0.7207 NPC92796
Intermediate Similarity 0.7206 NPC31700
Intermediate Similarity 0.7204 NPC145885
Intermediate Similarity 0.7204 NPC14113
Intermediate Similarity 0.7204 NPC217372
Intermediate Similarity 0.7204 NPC84827
Intermediate Similarity 0.7204 NPC15573
Intermediate Similarity 0.7204 NPC183662
Intermediate Similarity 0.7204 NPC111275
Intermediate Similarity 0.72 NPC37548
Intermediate Similarity 0.7198 NPC56233
Intermediate Similarity 0.7198 NPC470509
Intermediate Similarity 0.7196 NPC110158
Intermediate Similarity 0.7194 NPC67288
Intermediate Similarity 0.7193 NPC115611
Intermediate Similarity 0.7192 NPC72956
Intermediate Similarity 0.7191 NPC184476
Intermediate Similarity 0.7189 NPC37423
Intermediate Similarity 0.7189 NPC275305
Intermediate Similarity 0.7189 NPC469529
Intermediate Similarity 0.7188 NPC472112
Intermediate Similarity 0.7186 NPC473930
Intermediate Similarity 0.7184 NPC288838
Intermediate Similarity 0.7182 NPC265100
Intermediate Similarity 0.7182 NPC472587
Intermediate Similarity 0.7181 NPC113626
Intermediate Similarity 0.7175 NPC259644
Intermediate Similarity 0.7175 NPC25008
Intermediate Similarity 0.7175 NPC200743
Intermediate Similarity 0.7175 NPC469763
Intermediate Similarity 0.7175 NPC469786
Intermediate Similarity 0.7175 NPC73952
Intermediate Similarity 0.7175 NPC469760
Intermediate Similarity 0.7175 NPC469765
Intermediate Similarity 0.7171 NPC477979
Intermediate Similarity 0.7168 NPC242556
Intermediate Similarity 0.7166 NPC176199
Intermediate Similarity 0.7166 NPC265710
Intermediate Similarity 0.7166 NPC55772
Intermediate Similarity 0.7166 NPC215795
Intermediate Similarity 0.7164 NPC477065
Intermediate Similarity 0.7163 NPC323969
Intermediate Similarity 0.716 NPC96102
Intermediate Similarity 0.716 NPC261195
Intermediate Similarity 0.716 NPC29886
Intermediate Similarity 0.7158 NPC78020
Intermediate Similarity 0.7151 NPC267885
Intermediate Similarity 0.715 NPC138370
Intermediate Similarity 0.7135 NPC80597
Intermediate Similarity 0.7135 NPC75540

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  323.14
ALogP  -0.6148
MLogP  3
XLogP  2.714
HDA  4
HBD  3
Rotatable Bonds  5
TPSA  56.92
RO5 Violation  0