Drug Information

Drug ID:  NPD5326
Drug Name:  Doconexent
Molecular Formula:  C22H32O2
Canonical SMILES:  CC/C=CC/C=CC/C=CC/C=CC/C=CC/C=CCCC(=O)O
Standard InCHI:  InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
Standard InCHIKey:  MBMBGCFOFBJSGT-KUBAVDMBSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5326

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 1.0 NPC270796
High Similarity 0.9091 NPC91495
High Similarity 0.907 NPC117572
High Similarity 0.8696 NPC59051
Intermediate Similarity 0.8478 NPC5413
Intermediate Similarity 0.8478 NPC149821
Intermediate Similarity 0.8333 NPC92114
Intermediate Similarity 0.8261 NPC207292
Intermediate Similarity 0.8163 NPC321062
Intermediate Similarity 0.8163 NPC70387
Intermediate Similarity 0.8125 NPC48162
Intermediate Similarity 0.8043 NPC42304
Intermediate Similarity 0.8 NPC32467
Intermediate Similarity 0.8 NPC154245
Intermediate Similarity 0.8 NPC87564
Intermediate Similarity 0.8 NPC261831
Intermediate Similarity 0.8 NPC88966
Intermediate Similarity 0.8 NPC6095
Intermediate Similarity 0.8 NPC25417
Intermediate Similarity 0.8 NPC424
Intermediate Similarity 0.8 NPC290563
Intermediate Similarity 0.8 NPC85813
Intermediate Similarity 0.8 NPC281972
Intermediate Similarity 0.7959 NPC477779
Intermediate Similarity 0.78 NPC139029
Intermediate Similarity 0.78 NPC294548
Intermediate Similarity 0.78 NPC36061
Intermediate Similarity 0.78 NPC1813
Intermediate Similarity 0.7755 NPC178586
Intermediate Similarity 0.7755 NPC284212
Intermediate Similarity 0.7755 NPC477777
Intermediate Similarity 0.7755 NPC28205
Intermediate Similarity 0.7692 NPC477201
Intermediate Similarity 0.7692 NPC18951
Intermediate Similarity 0.7647 NPC322461
Intermediate Similarity 0.76 NPC129458
Intermediate Similarity 0.76 NPC281245
Intermediate Similarity 0.76 NPC303765
Intermediate Similarity 0.7547 NPC323436
Intermediate Similarity 0.7547 NPC323498
Intermediate Similarity 0.7547 NPC323597
Intermediate Similarity 0.7547 NPC211752
Intermediate Similarity 0.75 NPC274290
Intermediate Similarity 0.75 NPC473863
Intermediate Similarity 0.7451 NPC225066
Intermediate Similarity 0.7451 NPC10081
Intermediate Similarity 0.74 NPC262968
Intermediate Similarity 0.7358 NPC187777
Intermediate Similarity 0.7358 NPC325977
Intermediate Similarity 0.7358 NPC327388
Intermediate Similarity 0.7358 NPC179764
Intermediate Similarity 0.7308 NPC137538
Intermediate Similarity 0.7292 NPC308331
Intermediate Similarity 0.7273 NPC106851
Intermediate Similarity 0.7273 NPC329249
Intermediate Similarity 0.7273 NPC322002
Intermediate Similarity 0.7273 NPC274927
Intermediate Similarity 0.7273 NPC322186
Intermediate Similarity 0.7222 NPC225929
Intermediate Similarity 0.72 NPC224227
Intermediate Similarity 0.717 NPC54766
Intermediate Similarity 0.717 NPC52264
Intermediate Similarity 0.717 NPC45626
Intermediate Similarity 0.7143 NPC328311
Intermediate Similarity 0.7143 NPC81896
Intermediate Similarity 0.7143 NPC327112
Intermediate Similarity 0.7143 NPC243532
Intermediate Similarity 0.7143 NPC321919
Intermediate Similarity 0.7115 NPC309606
Intermediate Similarity 0.7115 NPC139545
Intermediate Similarity 0.7115 NPC39633
Intermediate Similarity 0.7111 NPC123357
Intermediate Similarity 0.7091 NPC329819
Intermediate Similarity 0.7059 NPC43053
Intermediate Similarity 0.7018 NPC201939
Intermediate Similarity 0.7018 NPC321838
Intermediate Similarity 0.7018 NPC328776
Intermediate Similarity 0.7018 NPC320305
Remote Similarity 0.6981 NPC474127
Remote Similarity 0.6964 NPC329550
Remote Similarity 0.6957 NPC221250
Remote Similarity 0.6939 NPC477776
Remote Similarity 0.6939 NPC87137
Remote Similarity 0.6909 NPC283502
Remote Similarity 0.6875 NPC6963
Remote Similarity 0.6875 NPC304079
Remote Similarity 0.6863 NPC225974
Remote Similarity 0.6852 NPC28779
Remote Similarity 0.6852 NPC67367
Remote Similarity 0.6852 NPC128061
Remote Similarity 0.6852 NPC200845
Remote Similarity 0.6852 NPC10316
Remote Similarity 0.6852 NPC228473
Remote Similarity 0.6852 NPC223677
Remote Similarity 0.6842 NPC235242
Remote Similarity 0.6842 NPC251042
Remote Similarity 0.6842 NPC122521
Remote Similarity 0.6842 NPC174447
Remote Similarity 0.6809 NPC187922
Remote Similarity 0.68 NPC180534
Remote Similarity 0.6792 NPC284224
Remote Similarity 0.6786 NPC267817
Remote Similarity 0.6786 NPC254095
Remote Similarity 0.6786 NPC325734
Remote Similarity 0.678 NPC68343
Remote Similarity 0.678 NPC476658
Remote Similarity 0.678 NPC328089
Remote Similarity 0.6739 NPC8270
Remote Similarity 0.6731 NPC477458
Remote Similarity 0.6724 NPC174560
Remote Similarity 0.6724 NPC125312
Remote Similarity 0.6724 NPC40082
Remote Similarity 0.6667 NPC136164
Remote Similarity 0.6667 NPC155880
Remote Similarity 0.6667 NPC476654
Remote Similarity 0.6667 NPC476655
Remote Similarity 0.6667 NPC318306
Remote Similarity 0.6667 NPC180840
Remote Similarity 0.6667 NPC318420
Remote Similarity 0.6667 NPC255863
Remote Similarity 0.6667 NPC92863
Remote Similarity 0.6667 NPC323045
Remote Similarity 0.6667 NPC320642
Remote Similarity 0.6667 NPC477778
Remote Similarity 0.6667 NPC317881
Remote Similarity 0.6667 NPC226511
Remote Similarity 0.6667 NPC300121
Remote Similarity 0.6667 NPC245947
Remote Similarity 0.6667 NPC163345
Remote Similarity 0.6667 NPC267110
Remote Similarity 0.6667 NPC135698
Remote Similarity 0.6667 NPC207815
Remote Similarity 0.6667 NPC476657
Remote Similarity 0.6667 NPC87394
Remote Similarity 0.6667 NPC326268
Remote Similarity 0.6667 NPC40434
Remote Similarity 0.6667 NPC34873
Remote Similarity 0.661 NPC322457
Remote Similarity 0.6607 NPC293437
Remote Similarity 0.6607 NPC249850
Remote Similarity 0.6607 NPC472445
Remote Similarity 0.6604 NPC151919
Remote Similarity 0.6604 NPC18357
Remote Similarity 0.6557 NPC478101
Remote Similarity 0.6557 NPC476656
Remote Similarity 0.6557 NPC476659
Remote Similarity 0.6545 NPC477984
Remote Similarity 0.6545 NPC474672
Remote Similarity 0.6538 NPC27264
Remote Similarity 0.6538 NPC221467
Remote Similarity 0.65 NPC470320
Remote Similarity 0.6491 NPC471619
Remote Similarity 0.6491 NPC34416
Remote Similarity 0.6491 NPC223679
Remote Similarity 0.6481 NPC477781
Remote Similarity 0.6481 NPC71761
Remote Similarity 0.6481 NPC477780
Remote Similarity 0.6481 NPC217188
Remote Similarity 0.6458 NPC57923
Remote Similarity 0.6452 NPC478100
Remote Similarity 0.6452 NPC271921
Remote Similarity 0.6452 NPC99619
Remote Similarity 0.6452 NPC478097
Remote Similarity 0.6452 NPC22101
Remote Similarity 0.6452 NPC26500
Remote Similarity 0.6452 NPC104537
Remote Similarity 0.6452 NPC127091
Remote Similarity 0.6452 NPC49863
Remote Similarity 0.6452 NPC148192
Remote Similarity 0.6452 NPC330426
Remote Similarity 0.6444 NPC185839
Remote Similarity 0.6441 NPC113293
Remote Similarity 0.6441 NPC273614
Remote Similarity 0.6429 NPC324224
Remote Similarity 0.6429 NPC472808
Remote Similarity 0.6415 NPC470412
Remote Similarity 0.6415 NPC148056
Remote Similarity 0.6415 NPC470410
Remote Similarity 0.64 NPC140501
Remote Similarity 0.64 NPC76976
Remote Similarity 0.6393 NPC478099
Remote Similarity 0.6393 NPC478098
Remote Similarity 0.6379 NPC222852
Remote Similarity 0.6379 NPC82465
Remote Similarity 0.6349 NPC324981
Remote Similarity 0.6349 NPC48218
Remote Similarity 0.6349 NPC141481
Remote Similarity 0.6349 NPC209327
Remote Similarity 0.6349 NPC473559
Remote Similarity 0.6349 NPC273508
Remote Similarity 0.6346 NPC15912
Remote Similarity 0.6333 NPC68110
Remote Similarity 0.6333 NPC316674
Remote Similarity 0.6327 NPC116934
Remote Similarity 0.6316 NPC135863
Remote Similarity 0.6316 NPC268185
Remote Similarity 0.6316 NPC294938
Remote Similarity 0.6316 NPC129150
Remote Similarity 0.6316 NPC44542
Remote Similarity 0.6296 NPC170167

Drug Structure

External Identifiers

TTD   DNCL001818; DIB000043; DNC013629
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   445580; 56842239
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  328.24
ALogP  2.9327
MLogP  3.66
XLogP  8.833
HDA  2
HBD  1
Rotatable Bonds  16
TPSA  37.3
RO5 Violation  2