Drug Information

Drug ID:  NPD4637
Drug Name:  
Molecular Formula:  C21H27N3
Canonical SMILES:  C[C@@H]1CN(CCCn2c3ccccc3c3c2cccc3)C[C@@H](N1)C
Standard InCHI:  InChI=1S/C21H27N3/c1-16-14-23(15-17(2)22-16)12-7-13-24-20-10-5-3-8-18(20)19-9-4-6-11-21(19)24/h3-6,8-11,16-17,22H,7,12-15H2,1-2H3/t16-,17+
Standard InCHIKey:  GUDVQJXODNJRIJ-CALCHBBNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4637

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 0.9124 NPC325252
High Similarity 0.9103 NPC476219
High Similarity 0.9065 NPC88097
High Similarity 0.9051 NPC198988
High Similarity 0.8973 NPC476297
High Similarity 0.8936 NPC473868
High Similarity 0.8936 NPC63157
High Similarity 0.8873 NPC20144
High Similarity 0.8865 NPC115611
High Similarity 0.8865 NPC59084
High Similarity 0.8792 NPC475990
High Similarity 0.8792 NPC221786
High Similarity 0.8792 NPC474880
High Similarity 0.8767 NPC40070
High Similarity 0.8759 NPC21605
High Similarity 0.8732 NPC2949
High Similarity 0.8714 NPC218268
High Similarity 0.8649 NPC325903
High Similarity 0.8639 NPC33421
High Similarity 0.8621 NPC204141
High Similarity 0.8609 NPC229173
High Similarity 0.8571 NPC321911
High Similarity 0.8561 NPC475450
High Similarity 0.8543 NPC56765
High Similarity 0.8531 NPC110126
High Similarity 0.8531 NPC73767
High Similarity 0.8531 NPC104483
High Similarity 0.8521 NPC251722
High Similarity 0.8521 NPC314102
High Similarity 0.8503 NPC201380
High Similarity 0.8503 NPC179787
High Similarity 0.8503 NPC469811
Intermediate Similarity 0.8493 NPC470440
Intermediate Similarity 0.8489 NPC22079
Intermediate Similarity 0.8472 NPC469784
Intermediate Similarity 0.8472 NPC469779
Intermediate Similarity 0.8472 NPC469780
Intermediate Similarity 0.8472 NPC469767
Intermediate Similarity 0.8472 NPC469783
Intermediate Similarity 0.8472 NPC469768
Intermediate Similarity 0.8472 NPC469761
Intermediate Similarity 0.8472 NPC284635
Intermediate Similarity 0.8467 NPC250361
Intermediate Similarity 0.8435 NPC63545
Intermediate Similarity 0.8417 NPC473587
Intermediate Similarity 0.8414 NPC469766
Intermediate Similarity 0.8392 NPC105127
Intermediate Similarity 0.8392 NPC84911
Intermediate Similarity 0.8389 NPC53947
Intermediate Similarity 0.8377 NPC317105
Intermediate Similarity 0.8369 NPC473930
Intermediate Similarity 0.8357 NPC475428
Intermediate Similarity 0.8345 NPC473762
Intermediate Similarity 0.8333 NPC470233
Intermediate Similarity 0.8323 NPC195507
Intermediate Similarity 0.8323 NPC2165
Intermediate Similarity 0.8322 NPC261195
Intermediate Similarity 0.8322 NPC29886
Intermediate Similarity 0.8322 NPC96102
Intermediate Similarity 0.8311 NPC288838
Intermediate Similarity 0.8301 NPC318065
Intermediate Similarity 0.8301 NPC206819
Intermediate Similarity 0.8298 NPC179365
Intermediate Similarity 0.8284 NPC162689
Intermediate Similarity 0.8284 NPC54102
Intermediate Similarity 0.828 NPC474897
Intermediate Similarity 0.8264 NPC150259
Intermediate Similarity 0.8258 NPC271797
Intermediate Similarity 0.8258 NPC21174
Intermediate Similarity 0.8209 NPC81561
Intermediate Similarity 0.8194 NPC470203
Intermediate Similarity 0.8188 NPC122718
Intermediate Similarity 0.8187 NPC280852
Intermediate Similarity 0.8182 NPC41257
Intermediate Similarity 0.8175 NPC41174
Intermediate Similarity 0.8134 NPC148140
Intermediate Similarity 0.8133 NPC470111
Intermediate Similarity 0.8129 NPC255229
Intermediate Similarity 0.8129 NPC122141
Intermediate Similarity 0.8129 NPC44773
Intermediate Similarity 0.8129 NPC215584
Intermediate Similarity 0.8129 NPC81229
Intermediate Similarity 0.8129 NPC470204
Intermediate Similarity 0.8121 NPC314372
Intermediate Similarity 0.8117 NPC216643
Intermediate Similarity 0.8117 NPC286427
Intermediate Similarity 0.8117 NPC236711
Intermediate Similarity 0.8108 NPC190296
Intermediate Similarity 0.8095 NPC279081
Intermediate Similarity 0.8075 NPC474958
Intermediate Similarity 0.8042 NPC82295
Intermediate Similarity 0.8027 NPC312092
Intermediate Similarity 0.8026 NPC24678
Intermediate Similarity 0.8026 NPC105818
Intermediate Similarity 0.8025 NPC478182
Intermediate Similarity 0.8025 NPC90723
Intermediate Similarity 0.8025 NPC478184
Intermediate Similarity 0.8014 NPC125746
Intermediate Similarity 0.8 NPC82331
Intermediate Similarity 0.8 NPC476566
Intermediate Similarity 0.8 NPC469525
Intermediate Similarity 0.7987 NPC317430
Intermediate Similarity 0.7973 NPC230002
Intermediate Similarity 0.7962 NPC225018
Intermediate Similarity 0.7962 NPC194881
Intermediate Similarity 0.7961 NPC2272
Intermediate Similarity 0.7961 NPC37548
Intermediate Similarity 0.795 NPC472123
Intermediate Similarity 0.795 NPC161861
Intermediate Similarity 0.7949 NPC135141
Intermediate Similarity 0.7949 NPC92796
Intermediate Similarity 0.7947 NPC143872
Intermediate Similarity 0.7947 NPC478186
Intermediate Similarity 0.7939 NPC472109
Intermediate Similarity 0.7939 NPC472110
Intermediate Similarity 0.7937 NPC194411
Intermediate Similarity 0.7935 NPC476464
Intermediate Similarity 0.7929 NPC27740
Intermediate Similarity 0.7922 NPC469760
Intermediate Similarity 0.7922 NPC469786
Intermediate Similarity 0.7922 NPC73952
Intermediate Similarity 0.7922 NPC200214
Intermediate Similarity 0.7922 NPC469763
Intermediate Similarity 0.7922 NPC469765
Intermediate Similarity 0.7922 NPC25008
Intermediate Similarity 0.7922 NPC259644
Intermediate Similarity 0.7911 NPC247987
Intermediate Similarity 0.7901 NPC329688
Intermediate Similarity 0.7901 NPC189812
Intermediate Similarity 0.7899 NPC215519
Intermediate Similarity 0.7895 NPC471957
Intermediate Similarity 0.7895 NPC477134
Intermediate Similarity 0.7892 NPC472294
Intermediate Similarity 0.7881 NPC159856
Intermediate Similarity 0.7875 NPC63751
Intermediate Similarity 0.7871 NPC75540
Intermediate Similarity 0.7871 NPC212376
Intermediate Similarity 0.7871 NPC70922
Intermediate Similarity 0.7871 NPC211572
Intermediate Similarity 0.7871 NPC80597
Intermediate Similarity 0.7857 NPC46358
Intermediate Similarity 0.7844 NPC133003
Intermediate Similarity 0.7838 NPC169433
Intermediate Similarity 0.7834 NPC293487
Intermediate Similarity 0.7834 NPC6436
Intermediate Similarity 0.7834 NPC477591
Intermediate Similarity 0.7831 NPC470205
Intermediate Similarity 0.7821 NPC51054
Intermediate Similarity 0.7815 NPC242556
Intermediate Similarity 0.7791 NPC275305
Intermediate Similarity 0.7791 NPC37423
Intermediate Similarity 0.7756 NPC34844
Intermediate Similarity 0.7756 NPC38736
Intermediate Similarity 0.7756 NPC470507
Intermediate Similarity 0.775 NPC274229
Intermediate Similarity 0.7746 NPC245244
Intermediate Similarity 0.7746 NPC146373
Intermediate Similarity 0.7746 NPC166424
Intermediate Similarity 0.7742 NPC470823
Intermediate Similarity 0.7727 NPC187951
Intermediate Similarity 0.7714 NPC182570
Intermediate Similarity 0.7714 NPC48564
Intermediate Similarity 0.7714 NPC265605
Intermediate Similarity 0.7707 NPC469785
Intermediate Similarity 0.7707 NPC285469
Intermediate Similarity 0.7702 NPC474561
Intermediate Similarity 0.7702 NPC49954
Intermediate Similarity 0.7702 NPC478183
Intermediate Similarity 0.7697 NPC68354
Intermediate Similarity 0.7692 NPC141926
Intermediate Similarity 0.7692 NPC135601
Intermediate Similarity 0.7692 NPC17273
Intermediate Similarity 0.7692 NPC141612
Intermediate Similarity 0.7692 NPC281094
Intermediate Similarity 0.7683 NPC471579
Intermediate Similarity 0.7677 NPC148592
Intermediate Similarity 0.7661 NPC231536
Intermediate Similarity 0.7658 NPC129721
Intermediate Similarity 0.7658 NPC469762
Intermediate Similarity 0.7651 NPC215795
Intermediate Similarity 0.7651 NPC176199
Intermediate Similarity 0.7643 NPC475915
Intermediate Similarity 0.7636 NPC472122
Intermediate Similarity 0.7636 NPC24594
Intermediate Similarity 0.7633 NPC15102
Intermediate Similarity 0.7633 NPC99939
Intermediate Similarity 0.7633 NPC308931
Intermediate Similarity 0.7628 NPC216713
Intermediate Similarity 0.7625 NPC478185
Intermediate Similarity 0.7625 NPC282231
Intermediate Similarity 0.7622 NPC477611
Intermediate Similarity 0.7619 NPC139291
Intermediate Similarity 0.7619 NPC472108
Intermediate Similarity 0.7616 NPC238499
Intermediate Similarity 0.7613 NPC124005
Intermediate Similarity 0.7607 NPC91895
Intermediate Similarity 0.7607 NPC97343
Intermediate Similarity 0.7605 NPC314919
Intermediate Similarity 0.7603 NPC282398
Intermediate Similarity 0.7593 NPC56233

Drug Structure

External Identifiers

TTD   DPR000097
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   53389
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  321.22
ALogP  -0.6338
MLogP  3.44
XLogP  4.852
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  20.2
RO5 Violation  0