Drug Information

Drug ID:  NPD6737
Drug Name:  Afacifenacin
Molecular Formula:  C27H26F3N3O2
Canonical SMILES:  OC1=Nc2ccccc2C(N1C1CCN(CC1)Cc1cccc(c1)OC(F)(F)F)c1ccccc1
Standard InCHI:  InChI=1S/C27H26F3N3O2/c28-27(29,30)35-22-10-6-7-19(17-22)18-32-15-13-21(14-16-32)33-25(20-8-2-1-3-9-20)23-11-4-5-12-24(23)31-26(33)34/h1-12,17,21,25H,13-16,18H2,(H,31,34)
Standard InCHIKey:  IJUMFEAYOMCXAQ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD6737

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
Intermediate Similarity 0.7442 NPC85482
Intermediate Similarity 0.7338 NPC471321
Intermediate Similarity 0.7338 NPC471306
Intermediate Similarity 0.7262 NPC315257
Intermediate Similarity 0.7193 NPC315498
Intermediate Similarity 0.7193 NPC230942
Intermediate Similarity 0.7175 NPC285941
Intermediate Similarity 0.7104 NPC477186
Intermediate Similarity 0.7097 NPC198401
Intermediate Similarity 0.7088 NPC33902
Intermediate Similarity 0.7088 NPC276674
Intermediate Similarity 0.7059 NPC471314
Intermediate Similarity 0.7059 NPC471315
Intermediate Similarity 0.7055 NPC470925
Intermediate Similarity 0.7035 NPC93653
Intermediate Similarity 0.7011 NPC70172
Intermediate Similarity 0.7011 NPC24954
Intermediate Similarity 0.7006 NPC144863
Remote Similarity 0.6994 NPC314682
Remote Similarity 0.6988 NPC185838
Remote Similarity 0.6961 NPC190461
Remote Similarity 0.6951 NPC328750
Remote Similarity 0.6951 NPC188163
Remote Similarity 0.6951 NPC474915
Remote Similarity 0.6951 NPC213206
Remote Similarity 0.6941 NPC476568
Remote Similarity 0.6923 NPC92541
Remote Similarity 0.6919 NPC320088
Remote Similarity 0.6906 NPC287588
Remote Similarity 0.6905 NPC476151
Remote Similarity 0.6905 NPC90844
Remote Similarity 0.6905 NPC253883
Remote Similarity 0.6905 NPC191376
Remote Similarity 0.6905 NPC95075
Remote Similarity 0.6905 NPC179825
Remote Similarity 0.6905 NPC321505
Remote Similarity 0.6901 NPC26601
Remote Similarity 0.6897 NPC216816
Remote Similarity 0.6879 NPC25084
Remote Similarity 0.6879 NPC247639
Remote Similarity 0.6875 NPC118419
Remote Similarity 0.6871 NPC193528
Remote Similarity 0.6867 NPC476567
Remote Similarity 0.6867 NPC136860
Remote Similarity 0.6867 NPC128019
Remote Similarity 0.6864 NPC147390
Remote Similarity 0.6864 NPC246587
Remote Similarity 0.6864 NPC135538
Remote Similarity 0.6864 NPC476571
Remote Similarity 0.6864 NPC428
Remote Similarity 0.6864 NPC24233
Remote Similarity 0.686 NPC10875
Remote Similarity 0.686 NPC10730
Remote Similarity 0.6848 NPC249405
Remote Similarity 0.6842 NPC326316
Remote Similarity 0.6842 NPC81733
Remote Similarity 0.6835 NPC172403
Remote Similarity 0.6832 NPC325568
Remote Similarity 0.6824 NPC477565
Remote Similarity 0.6824 NPC103379
Remote Similarity 0.6824 NPC219162
Remote Similarity 0.6821 NPC93593
Remote Similarity 0.6816 NPC66573
Remote Similarity 0.6816 NPC477185
Remote Similarity 0.6805 NPC16107
Remote Similarity 0.6805 NPC51957
Remote Similarity 0.6805 NPC210437
Remote Similarity 0.6805 NPC106295
Remote Similarity 0.6805 NPC476144
Remote Similarity 0.6798 NPC250846
Remote Similarity 0.6798 NPC317272
Remote Similarity 0.6798 NPC42549
Remote Similarity 0.6798 NPC268503
Remote Similarity 0.6798 NPC256012
Remote Similarity 0.6798 NPC240841
Remote Similarity 0.6796 NPC477187
Remote Similarity 0.6793 NPC179704
Remote Similarity 0.6791 NPC474904
Remote Similarity 0.6784 NPC192768
Remote Similarity 0.6784 NPC97221
Remote Similarity 0.6784 NPC220858
Remote Similarity 0.6784 NPC13397
Remote Similarity 0.6784 NPC88249
Remote Similarity 0.6784 NPC151895
Remote Similarity 0.6778 NPC312872
Remote Similarity 0.6774 NPC21425
Remote Similarity 0.6765 NPC7467
Remote Similarity 0.6761 NPC166014
Remote Similarity 0.6761 NPC27410
Remote Similarity 0.676 NPC471604
Remote Similarity 0.6753 NPC160120
Remote Similarity 0.6753 NPC471308
Remote Similarity 0.6753 NPC17388
Remote Similarity 0.6753 NPC52801
Remote Similarity 0.6753 NPC53596
Remote Similarity 0.6753 NPC289330
Remote Similarity 0.6748 NPC11147
Remote Similarity 0.6742 NPC169743
Remote Similarity 0.674 NPC473432
Remote Similarity 0.6736 NPC127178
Remote Similarity 0.6725 NPC60538
Remote Similarity 0.6725 NPC207824
Remote Similarity 0.6724 NPC278799
Remote Similarity 0.6724 NPC276588
Remote Similarity 0.6724 NPC207757
Remote Similarity 0.6724 NPC54379
Remote Similarity 0.6724 NPC2413
Remote Similarity 0.6724 NPC189266
Remote Similarity 0.6724 NPC26850
Remote Similarity 0.6724 NPC184026
Remote Similarity 0.6724 NPC5238
Remote Similarity 0.6724 NPC249797
Remote Similarity 0.6724 NPC193949
Remote Similarity 0.6724 NPC110416
Remote Similarity 0.6724 NPC172765
Remote Similarity 0.6724 NPC204828
Remote Similarity 0.6724 NPC127674
Remote Similarity 0.6724 NPC39701
Remote Similarity 0.6724 NPC469817
Remote Similarity 0.6724 NPC295691
Remote Similarity 0.672 NPC79213
Remote Similarity 0.6705 NPC221864
Remote Similarity 0.6702 NPC312531
Remote Similarity 0.6701 NPC16249
Remote Similarity 0.6687 NPC226662
Remote Similarity 0.6686 NPC9373
Remote Similarity 0.6686 NPC29647
Remote Similarity 0.6685 NPC475393
Remote Similarity 0.6685 NPC1229
Remote Similarity 0.6685 NPC233650
Remote Similarity 0.6684 NPC203972
Remote Similarity 0.6667 NPC271388
Remote Similarity 0.6667 NPC130941
Remote Similarity 0.6667 NPC205255
Remote Similarity 0.6667 NPC230956
Remote Similarity 0.6667 NPC119649
Remote Similarity 0.6667 NPC235143
Remote Similarity 0.6667 NPC475959
Remote Similarity 0.6649 NPC25897
Remote Similarity 0.6648 NPC79328
Remote Similarity 0.6648 NPC134858
Remote Similarity 0.6648 NPC476572
Remote Similarity 0.6647 NPC277669
Remote Similarity 0.6647 NPC76213
Remote Similarity 0.6646 NPC237227
Remote Similarity 0.6632 NPC17677
Remote Similarity 0.663 NPC85613
Remote Similarity 0.6629 NPC76079
Remote Similarity 0.6629 NPC123323
Remote Similarity 0.6629 NPC80129
Remote Similarity 0.6629 NPC80759
Remote Similarity 0.6629 NPC325871
Remote Similarity 0.6629 NPC99659
Remote Similarity 0.6629 NPC79402
Remote Similarity 0.6629 NPC187022
Remote Similarity 0.6613 NPC195538
Remote Similarity 0.6609 NPC476580
Remote Similarity 0.6599 NPC329708
Remote Similarity 0.6599 NPC118832
Remote Similarity 0.6599 NPC47059
Remote Similarity 0.6599 NPC165349
Remote Similarity 0.6599 NPC264166
Remote Similarity 0.6599 NPC274291
Remote Similarity 0.6597 NPC78284
Remote Similarity 0.6592 NPC324144
Remote Similarity 0.6591 NPC203784
Remote Similarity 0.6591 NPC126519
Remote Similarity 0.6591 NPC170503
Remote Similarity 0.6591 NPC186063
Remote Similarity 0.6582 NPC217277
Remote Similarity 0.6578 NPC476202
Remote Similarity 0.6575 NPC145832
Remote Similarity 0.6575 NPC158376
Remote Similarity 0.6575 NPC117188
Remote Similarity 0.6575 NPC205421
Remote Similarity 0.6575 NPC474931
Remote Similarity 0.6575 NPC306555
Remote Similarity 0.6575 NPC210140
Remote Similarity 0.6575 NPC150879
Remote Similarity 0.6575 NPC298979
Remote Similarity 0.6575 NPC81218
Remote Similarity 0.6575 NPC12053
Remote Similarity 0.6573 NPC232924
Remote Similarity 0.6573 NPC266753
Remote Similarity 0.6573 NPC306902
Remote Similarity 0.6573 NPC477559
Remote Similarity 0.6573 NPC160298
Remote Similarity 0.6571 NPC2295
Remote Similarity 0.6571 NPC477564
Remote Similarity 0.6566 NPC472111
Remote Similarity 0.6561 NPC217294
Remote Similarity 0.6559 NPC98197
Remote Similarity 0.6558 NPC323948
Remote Similarity 0.6557 NPC475215
Remote Similarity 0.6557 NPC108434
Remote Similarity 0.6556 NPC13504
Remote Similarity 0.6556 NPC136508
Remote Similarity 0.6556 NPC78222
Remote Similarity 0.6556 NPC4138
Remote Similarity 0.6556 NPC477563

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  481.20
ALogP  1.3812
MLogP  3.55
XLogP  9.328
HDA  4
HBD  1
Rotatable Bonds  10
TPSA  48.3
RO5 Violation  1