Drug Information

Drug ID:  NPD6246
Drug Name:  Brexpiprazole
Molecular Formula:  C25H27N3O2S
Canonical SMILES:  Oc1ccc2c(n1)cc(cc2)OCCCCN1CCN(CC1)c1cccc2c1ccs2
Standard InCHI:  InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)
Standard InCHIKey:  ZKIAIYBUSXZPLP-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD6246

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 0.7703 NPC193267
Intermediate Similarity 0.7703 NPC213530
Intermediate Similarity 0.7696 NPC469589
Intermediate Similarity 0.7557 NPC471080
Intermediate Similarity 0.7557 NPC469592
Intermediate Similarity 0.75 NPC283152
Intermediate Similarity 0.7489 NPC470931
Intermediate Similarity 0.7477 NPC472111
Intermediate Similarity 0.7422 NPC469594
Intermediate Similarity 0.7409 NPC475910
Intermediate Similarity 0.7404 NPC62069
Intermediate Similarity 0.7385 NPC223427
Intermediate Similarity 0.7354 NPC264176
Intermediate Similarity 0.7343 NPC168486
Intermediate Similarity 0.7343 NPC222592
Intermediate Similarity 0.7342 NPC167860
Intermediate Similarity 0.7342 NPC123976
Intermediate Similarity 0.7282 NPC288943
Intermediate Similarity 0.7273 NPC285558
Intermediate Similarity 0.7273 NPC153467
Intermediate Similarity 0.726 NPC475112
Intermediate Similarity 0.726 NPC291535
Intermediate Similarity 0.726 NPC475085
Intermediate Similarity 0.7217 NPC280272
Intermediate Similarity 0.7217 NPC66083
Intermediate Similarity 0.7189 NPC243834
Intermediate Similarity 0.7189 NPC70956
Intermediate Similarity 0.7174 NPC477532
Intermediate Similarity 0.7169 NPC11017
Intermediate Similarity 0.7169 NPC329747
Intermediate Similarity 0.7162 NPC476106
Intermediate Similarity 0.713 NPC128115
Intermediate Similarity 0.7124 NPC202605
Intermediate Similarity 0.7124 NPC112206
Intermediate Similarity 0.7114 NPC26850
Intermediate Similarity 0.7103 NPC110741
Intermediate Similarity 0.7094 NPC473185
Intermediate Similarity 0.7091 NPC249040
Intermediate Similarity 0.7078 NPC72211
Intermediate Similarity 0.7072 NPC469440
Intermediate Similarity 0.7067 NPC174758
Intermediate Similarity 0.7059 NPC232727
Intermediate Similarity 0.7056 NPC206251
Intermediate Similarity 0.7056 NPC477533
Intermediate Similarity 0.7056 NPC74382
Intermediate Similarity 0.7054 NPC99891
Intermediate Similarity 0.7051 NPC79293
Intermediate Similarity 0.7051 NPC279401
Intermediate Similarity 0.7048 NPC48353
Intermediate Similarity 0.7031 NPC152768
Intermediate Similarity 0.7031 NPC148183
Intermediate Similarity 0.7029 NPC295228
Intermediate Similarity 0.7027 NPC295898
Intermediate Similarity 0.7009 NPC475841
Intermediate Similarity 0.7009 NPC474145
Intermediate Similarity 0.7005 NPC114335
Intermediate Similarity 0.7005 NPC280964
Intermediate Similarity 0.7005 NPC141915
Intermediate Similarity 0.7 NPC305984
Remote Similarity 0.6996 NPC162484
Remote Similarity 0.6995 NPC84478
Remote Similarity 0.6992 NPC252251
Remote Similarity 0.6991 NPC174672
Remote Similarity 0.6986 NPC70259
Remote Similarity 0.6982 NPC470586
Remote Similarity 0.6978 NPC193777
Remote Similarity 0.6974 NPC472098
Remote Similarity 0.6965 NPC26872
Remote Similarity 0.6964 NPC36229
Remote Similarity 0.6964 NPC476581
Remote Similarity 0.6964 NPC16452
Remote Similarity 0.696 NPC11464
Remote Similarity 0.696 NPC290689
Remote Similarity 0.6951 NPC135887
Remote Similarity 0.6951 NPC199277
Remote Similarity 0.6941 NPC205934
Remote Similarity 0.6941 NPC43787
Remote Similarity 0.694 NPC473179
Remote Similarity 0.6936 NPC21638
Remote Similarity 0.6933 NPC477531
Remote Similarity 0.693 NPC314573
Remote Similarity 0.693 NPC204385
Remote Similarity 0.6927 NPC177404
Remote Similarity 0.692 NPC53144
Remote Similarity 0.6917 NPC24802
Remote Similarity 0.6912 NPC134079
Remote Similarity 0.6906 NPC267423
Remote Similarity 0.6905 NPC312872
Remote Similarity 0.6901 NPC470784
Remote Similarity 0.6901 NPC474183
Remote Similarity 0.6901 NPC118776
Remote Similarity 0.69 NPC296482
Remote Similarity 0.69 NPC202768
Remote Similarity 0.69 NPC53069
Remote Similarity 0.6892 NPC476582
Remote Similarity 0.6892 NPC476578
Remote Similarity 0.6892 NPC4071
Remote Similarity 0.6891 NPC209174
Remote Similarity 0.6889 NPC264166
Remote Similarity 0.6889 NPC274291
Remote Similarity 0.6889 NPC165349
Remote Similarity 0.6889 NPC329708
Remote Similarity 0.6889 NPC47059
Remote Similarity 0.6889 NPC118832
Remote Similarity 0.6884 NPC42591
Remote Similarity 0.6883 NPC183407
Remote Similarity 0.6883 NPC274982
Remote Similarity 0.6881 NPC469390
Remote Similarity 0.688 NPC60621
Remote Similarity 0.688 NPC310118
Remote Similarity 0.6875 NPC470889
Remote Similarity 0.6866 NPC224327
Remote Similarity 0.6864 NPC473449
Remote Similarity 0.6862 NPC201508
Remote Similarity 0.6862 NPC475253
Remote Similarity 0.6861 NPC121772
Remote Similarity 0.6861 NPC329793
Remote Similarity 0.686 NPC473183
Remote Similarity 0.686 NPC184680
Remote Similarity 0.6854 NPC249662
Remote Similarity 0.6849 NPC314954
Remote Similarity 0.6849 NPC476997
Remote Similarity 0.6844 NPC475774
Remote Similarity 0.6844 NPC200836
Remote Similarity 0.6842 NPC209769
Remote Similarity 0.6842 NPC201697
Remote Similarity 0.6838 NPC472099
Remote Similarity 0.6838 NPC132642
Remote Similarity 0.6833 NPC473053
Remote Similarity 0.6831 NPC470785
Remote Similarity 0.683 NPC31930
Remote Similarity 0.683 NPC476044
Remote Similarity 0.6828 NPC313189
Remote Similarity 0.6826 NPC96405
Remote Similarity 0.6826 NPC171409
Remote Similarity 0.6824 NPC303658
Remote Similarity 0.6822 NPC206201
Remote Similarity 0.682 NPC476996
Remote Similarity 0.682 NPC476998
Remote Similarity 0.6816 NPC287437
Remote Similarity 0.6812 NPC5145
Remote Similarity 0.681 NPC170114
Remote Similarity 0.6808 NPC72980
Remote Similarity 0.6807 NPC110151
Remote Similarity 0.6805 NPC255800
Remote Similarity 0.6805 NPC96584
Remote Similarity 0.6802 NPC267928
Remote Similarity 0.6793 NPC97746
Remote Similarity 0.6787 NPC131017
Remote Similarity 0.6786 NPC234197
Remote Similarity 0.6786 NPC315957
Remote Similarity 0.678 NPC162748
Remote Similarity 0.6778 NPC476994
Remote Similarity 0.6777 NPC474409
Remote Similarity 0.6777 NPC473184
Remote Similarity 0.6774 NPC61350
Remote Similarity 0.6773 NPC324149
Remote Similarity 0.6767 NPC470549
Remote Similarity 0.6765 NPC2497
Remote Similarity 0.6765 NPC214980
Remote Similarity 0.6763 NPC469554
Remote Similarity 0.6754 NPC135549
Remote Similarity 0.6753 NPC203168
Remote Similarity 0.6753 NPC316981
Remote Similarity 0.6752 NPC473041
Remote Similarity 0.6752 NPC173080
Remote Similarity 0.6748 NPC84508
Remote Similarity 0.6747 NPC63971
Remote Similarity 0.6747 NPC91868
Remote Similarity 0.6744 NPC219963
Remote Similarity 0.6743 NPC46580
Remote Similarity 0.6741 NPC18487
Remote Similarity 0.674 NPC164374
Remote Similarity 0.674 NPC137929
Remote Similarity 0.674 NPC470500
Remote Similarity 0.674 NPC475070
Remote Similarity 0.6739 NPC85273
Remote Similarity 0.6739 NPC219664
Remote Similarity 0.6736 NPC473105
Remote Similarity 0.6728 NPC94943
Remote Similarity 0.6726 NPC66815
Remote Similarity 0.6725 NPC82548
Remote Similarity 0.6724 NPC478074
Remote Similarity 0.6724 NPC266931
Remote Similarity 0.6715 NPC285635
Remote Similarity 0.6711 NPC176538
Remote Similarity 0.6711 NPC323345
Remote Similarity 0.6711 NPC470164
Remote Similarity 0.6709 NPC118121
Remote Similarity 0.6708 NPC471762
Remote Similarity 0.6697 NPC133140
Remote Similarity 0.6697 NPC195268
Remote Similarity 0.6696 NPC476116
Remote Similarity 0.6694 NPC477516
Remote Similarity 0.6683 NPC60553
Remote Similarity 0.6682 NPC190007
Remote Similarity 0.6682 NPC472193
Remote Similarity 0.6681 NPC204446
Remote Similarity 0.6681 NPC473822
Remote Similarity 0.6681 NPC294620

Drug Structure

External Identifiers

TTD   DNCL003075
DrugBank   DB09128
ChEMBL   CHEMBL2105760
IUPHAR/BPS   7672
PharmaGKB  
KEGG Drug   D10309
PubChem CID   11978813
ChEBI   134716
CAS Number  913611-97-9

Drug Properties

Molecular Weight  433.18
ALogP  -0.5038
MLogP  3.55
XLogP  4.809
HDA  3
HBD  1
Rotatable Bonds  8
TPSA  77.07
RO5 Violation  0