Drug Information

Drug ID:  NPD4988
Drug Name:  PA-342
Molecular Formula:  C22H23N3O2
Canonical SMILES:  CCCCCCCCc1ccc2c(c1)C(=O)c1n2c(=O)c2c(n1)ccnc2
Standard InCHI:  InChI=1S/C22H23N3O2/c1-2-3-4-5-6-7-8-15-9-10-19-16(13-15)20(26)21-24-18-11-12-23-14-17(18)22(27)25(19)21/h9-14H,2-8H2,1H3
Standard InCHIKey:  UPUHAJIQCIVFBJ-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD4988

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 0.8192 NPC469529
Intermediate Similarity 0.8111 NPC73994
Intermediate Similarity 0.7978 NPC477003
Intermediate Similarity 0.7966 NPC70949
Intermediate Similarity 0.7901 NPC157583
Intermediate Similarity 0.7901 NPC83774
Intermediate Similarity 0.788 NPC21429
Intermediate Similarity 0.7814 NPC61011
Intermediate Similarity 0.7809 NPC114637
Intermediate Similarity 0.7725 NPC476460
Intermediate Similarity 0.7725 NPC207554
Intermediate Similarity 0.7708 NPC167710
Intermediate Similarity 0.7688 NPC46895
Intermediate Similarity 0.7665 NPC83214
Intermediate Similarity 0.7653 NPC317701
Intermediate Similarity 0.7647 NPC133003
Intermediate Similarity 0.7644 NPC470679
Intermediate Similarity 0.7644 NPC217021
Intermediate Similarity 0.7619 NPC255909
Intermediate Similarity 0.7612 NPC471194
Intermediate Similarity 0.7612 NPC471193
Intermediate Similarity 0.7612 NPC6865
Intermediate Similarity 0.7612 NPC153980
Intermediate Similarity 0.7609 NPC284775
Intermediate Similarity 0.7609 NPC237188
Intermediate Similarity 0.7598 NPC478182
Intermediate Similarity 0.7598 NPC265100
Intermediate Similarity 0.7592 NPC216550
Intermediate Similarity 0.7581 NPC191415
Intermediate Similarity 0.7562 NPC72956
Intermediate Similarity 0.7543 NPC70406
Intermediate Similarity 0.7542 NPC242116
Intermediate Similarity 0.7538 NPC81535
Intermediate Similarity 0.7528 NPC80681
Intermediate Similarity 0.7527 NPC471943
Intermediate Similarity 0.7525 NPC88115
Intermediate Similarity 0.7513 NPC106757
Intermediate Similarity 0.75 NPC281094
Intermediate Similarity 0.7487 NPC324091
Intermediate Similarity 0.7485 NPC300299
Intermediate Similarity 0.7471 NPC105811
Intermediate Similarity 0.7461 NPC304203
Intermediate Similarity 0.7457 NPC467188
Intermediate Similarity 0.7456 NPC65408
Intermediate Similarity 0.7449 NPC477004
Intermediate Similarity 0.7435 NPC103119
Intermediate Similarity 0.7433 NPC88110
Intermediate Similarity 0.743 NPC293487
Intermediate Similarity 0.7415 NPC471192
Intermediate Similarity 0.7403 NPC478184
Intermediate Similarity 0.7401 NPC251391
Intermediate Similarity 0.7401 NPC295021
Intermediate Similarity 0.7389 NPC470680
Intermediate Similarity 0.7389 NPC100104
Intermediate Similarity 0.7386 NPC473878
Intermediate Similarity 0.7385 NPC128244
Intermediate Similarity 0.7371 NPC326422
Intermediate Similarity 0.7371 NPC100726
Intermediate Similarity 0.7368 NPC471574
Intermediate Similarity 0.7351 NPC252572
Intermediate Similarity 0.7345 NPC472260
Intermediate Similarity 0.733 NPC17273
Intermediate Similarity 0.733 NPC135601
Intermediate Similarity 0.733 NPC141612
Intermediate Similarity 0.7323 NPC121327
Intermediate Similarity 0.7322 NPC56233
Intermediate Similarity 0.7322 NPC478183
Intermediate Similarity 0.7305 NPC207428
Intermediate Similarity 0.7288 NPC313889
Intermediate Similarity 0.7287 NPC11126
Intermediate Similarity 0.7287 NPC248462
Intermediate Similarity 0.7273 NPC151635
Intermediate Similarity 0.7268 NPC115232
Intermediate Similarity 0.7267 NPC2823
Intermediate Similarity 0.7263 NPC209362
Intermediate Similarity 0.7263 NPC102755
Intermediate Similarity 0.7253 NPC478185
Intermediate Similarity 0.725 NPC143977
Intermediate Similarity 0.7243 NPC32534
Intermediate Similarity 0.7241 NPC116555
Intermediate Similarity 0.7241 NPC136002
Intermediate Similarity 0.7238 NPC474492
Intermediate Similarity 0.7232 NPC123906
Intermediate Similarity 0.7225 NPC467063
Intermediate Similarity 0.7225 NPC228835
Intermediate Similarity 0.7204 NPC262338
Intermediate Similarity 0.7196 NPC12649
Intermediate Similarity 0.7174 NPC42372
Intermediate Similarity 0.7167 NPC229055
Intermediate Similarity 0.7164 NPC328596
Intermediate Similarity 0.7164 NPC328318
Intermediate Similarity 0.7158 NPC16659
Intermediate Similarity 0.7158 NPC477042
Intermediate Similarity 0.7151 NPC91895
Intermediate Similarity 0.7151 NPC65080
Intermediate Similarity 0.7143 NPC47190
Intermediate Similarity 0.7136 NPC34837
Intermediate Similarity 0.7129 NPC267811
Intermediate Similarity 0.7128 NPC293216
Intermediate Similarity 0.7127 NPC74357
Intermediate Similarity 0.7126 NPC238499
Intermediate Similarity 0.7121 NPC79356
Intermediate Similarity 0.7121 NPC472116
Intermediate Similarity 0.7121 NPC102592
Intermediate Similarity 0.7105 NPC265710
Intermediate Similarity 0.7101 NPC470702
Intermediate Similarity 0.7101 NPC473218
Intermediate Similarity 0.71 NPC237414
Intermediate Similarity 0.7098 NPC476341
Intermediate Similarity 0.7098 NPC308931
Intermediate Similarity 0.7098 NPC99939
Intermediate Similarity 0.7095 NPC471655
Intermediate Similarity 0.7094 NPC327592
Intermediate Similarity 0.7092 NPC117244
Intermediate Similarity 0.7092 NPC473763
Intermediate Similarity 0.7088 NPC213914
Intermediate Similarity 0.7083 NPC159125
Intermediate Similarity 0.7081 NPC233380
Intermediate Similarity 0.7077 NPC473666
Intermediate Similarity 0.7074 NPC161861
Intermediate Similarity 0.7071 NPC202812
Intermediate Similarity 0.7068 NPC24864
Intermediate Similarity 0.7068 NPC182940
Intermediate Similarity 0.7067 NPC470703
Intermediate Similarity 0.7065 NPC194881
Intermediate Similarity 0.7059 NPC471191
Intermediate Similarity 0.7059 NPC317373
Intermediate Similarity 0.7056 NPC117032
Intermediate Similarity 0.7052 NPC314102
Intermediate Similarity 0.7052 NPC251722
Intermediate Similarity 0.705 NPC474916
Intermediate Similarity 0.7047 NPC285923
Intermediate Similarity 0.7041 NPC268966
Intermediate Similarity 0.7035 NPC472293
Intermediate Similarity 0.7026 NPC17059
Remote Similarity 0.6995 NPC470205
Remote Similarity 0.6979 NPC79777
Remote Similarity 0.697 NPC472292
Remote Similarity 0.6966 NPC324445
Remote Similarity 0.6963 NPC240088
Remote Similarity 0.6963 NPC64436
Remote Similarity 0.6963 NPC473380
Remote Similarity 0.6946 NPC471944
Remote Similarity 0.6944 NPC102664
Remote Similarity 0.6943 NPC470677
Remote Similarity 0.694 NPC51054
Remote Similarity 0.6935 NPC271797
Remote Similarity 0.6935 NPC21174
Remote Similarity 0.6931 NPC472297
Remote Similarity 0.6931 NPC6982
Remote Similarity 0.6931 NPC472296
Remote Similarity 0.6927 NPC478186
Remote Similarity 0.6923 NPC282103
Remote Similarity 0.6919 NPC177996
Remote Similarity 0.6919 NPC147983
Remote Similarity 0.6915 NPC473814
Remote Similarity 0.6915 NPC78767
Remote Similarity 0.6911 NPC475607
Remote Similarity 0.69 NPC294693
Remote Similarity 0.69 NPC93390
Remote Similarity 0.6893 NPC277157
Remote Similarity 0.6891 NPC234403
Remote Similarity 0.6888 NPC118084
Remote Similarity 0.6884 NPC272458
Remote Similarity 0.6882 NPC471589
Remote Similarity 0.6875 NPC474081
Remote Similarity 0.6875 NPC145885
Remote Similarity 0.6875 NPC14325
Remote Similarity 0.6875 NPC84827
Remote Similarity 0.6875 NPC28848
Remote Similarity 0.6875 NPC14113
Remote Similarity 0.6872 NPC258480
Remote Similarity 0.6869 NPC154339
Remote Similarity 0.686 NPC101165
Remote Similarity 0.686 NPC243850
Remote Similarity 0.6859 NPC475594
Remote Similarity 0.6857 NPC318299
Remote Similarity 0.685 NPC472295
Remote Similarity 0.685 NPC472210
Remote Similarity 0.685 NPC269886
Remote Similarity 0.685 NPC267343
Remote Similarity 0.685 NPC247735
Remote Similarity 0.685 NPC81802
Remote Similarity 0.6845 NPC472259
Remote Similarity 0.6845 NPC274981
Remote Similarity 0.6829 NPC57398
Remote Similarity 0.6825 NPC317752
Remote Similarity 0.6821 NPC117027
Remote Similarity 0.6813 NPC40070
Remote Similarity 0.6811 NPC76982
Remote Similarity 0.6809 NPC71132
Remote Similarity 0.6809 NPC471130
Remote Similarity 0.6806 NPC220851
Remote Similarity 0.6804 NPC314281
Remote Similarity 0.6804 NPC40530
Remote Similarity 0.6802 NPC94752
Remote Similarity 0.6791 NPC214106
Remote Similarity 0.6791 NPC88970
Remote Similarity 0.6788 NPC234987
Remote Similarity 0.6786 NPC470003

Drug Structure

External Identifiers

TTD   DIB011324
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  361.18
ALogP  -2.4782
MLogP  3.33
XLogP  6.172
HDA  5
HBD  0
Rotatable Bonds  8
TPSA  62.63
RO5 Violation  1