Drug Information

Drug ID:  NPD2379
Drug Name:  
Molecular Formula:  C17H16ClNO4
Canonical SMILES:  COc1ccc(cc1C(=NCCc1ccc(cc1)C(=O)O)O)Cl
Standard InCHI:  InChI=1S/C17H16ClNO4/c1-23-15-7-6-13(18)10-14(15)16(20)19-9-8-11-2-4-12(5-3-11)17(21)22/h2-7,10H,8-9H2,1H3,(H,19,20)(H,21,22)
Standard InCHIKey:  SWLAMJPTOQZTAE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD2379

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 0.7806 NPC471316
Intermediate Similarity 0.7443 NPC45112
Intermediate Similarity 0.7443 NPC134413
Intermediate Similarity 0.7443 NPC271958
Intermediate Similarity 0.7443 NPC263507
Intermediate Similarity 0.7442 NPC269383
Intermediate Similarity 0.7442 NPC151030
Intermediate Similarity 0.7384 NPC208280
Intermediate Similarity 0.7375 NPC86087
Intermediate Similarity 0.7355 NPC238309
Intermediate Similarity 0.7333 NPC153644
Intermediate Similarity 0.7325 NPC66643
Intermediate Similarity 0.732 NPC4164
Intermediate Similarity 0.7317 NPC290404
Intermediate Similarity 0.7315 NPC43275
Intermediate Similarity 0.7278 NPC472591
Intermediate Similarity 0.7263 NPC86678
Intermediate Similarity 0.7257 NPC49315
Intermediate Similarity 0.7239 NPC182475
Intermediate Similarity 0.7229 NPC470019
Intermediate Similarity 0.7229 NPC161544
Intermediate Similarity 0.7216 NPC227778
Intermediate Similarity 0.7207 NPC470422
Intermediate Similarity 0.7181 NPC45104
Intermediate Similarity 0.716 NPC58661
Intermediate Similarity 0.7152 NPC470392
Intermediate Similarity 0.7152 NPC313414
Intermediate Similarity 0.7151 NPC188618
Intermediate Similarity 0.7143 NPC478189
Intermediate Similarity 0.7143 NPC56332
Intermediate Similarity 0.7124 NPC151237
Intermediate Similarity 0.7107 NPC470160
Intermediate Similarity 0.7107 NPC112192
Intermediate Similarity 0.7107 NPC309717
Intermediate Similarity 0.7107 NPC66384
Intermediate Similarity 0.7107 NPC189106
Intermediate Similarity 0.7107 NPC128348
Intermediate Similarity 0.7107 NPC164236
Intermediate Similarity 0.7104 NPC232872
Intermediate Similarity 0.7091 NPC80928
Intermediate Similarity 0.7089 NPC30390
Intermediate Similarity 0.7089 NPC45191
Intermediate Similarity 0.7073 NPC109232
Intermediate Similarity 0.707 NPC2596
Intermediate Similarity 0.7041 NPC55327
Intermediate Similarity 0.7039 NPC9475
Intermediate Similarity 0.7039 NPC474874
Intermediate Similarity 0.7032 NPC89630
Intermediate Similarity 0.7024 NPC163846
Intermediate Similarity 0.7024 NPC225173
Intermediate Similarity 0.7019 NPC27643
Intermediate Similarity 0.7019 NPC274876
Intermediate Similarity 0.7018 NPC212699
Intermediate Similarity 0.7018 NPC207675
Intermediate Similarity 0.7013 NPC311219
Intermediate Similarity 0.7013 NPC471314
Intermediate Similarity 0.7013 NPC471315
Intermediate Similarity 0.7006 NPC71525
Intermediate Similarity 0.7006 NPC132771
Intermediate Similarity 0.7006 NPC121104
Intermediate Similarity 0.7 NPC470565
Intermediate Similarity 0.7 NPC169766
Intermediate Similarity 0.7 NPC277865
Intermediate Similarity 0.7 NPC475009
Intermediate Similarity 0.7 NPC186097
Intermediate Similarity 0.7 NPC475008
Remote Similarity 0.6995 NPC474498
Remote Similarity 0.6995 NPC28160
Remote Similarity 0.6994 NPC213603
Remote Similarity 0.6994 NPC24394
Remote Similarity 0.6989 NPC472157
Remote Similarity 0.6988 NPC250755
Remote Similarity 0.6987 NPC29477
Remote Similarity 0.6983 NPC472032
Remote Similarity 0.6982 NPC125801
Remote Similarity 0.6981 NPC245395
Remote Similarity 0.6981 NPC247779
Remote Similarity 0.6981 NPC12694
Remote Similarity 0.6981 NPC2989
Remote Similarity 0.6975 NPC286336
Remote Similarity 0.6966 NPC68850
Remote Similarity 0.6957 NPC287533
Remote Similarity 0.6954 NPC240664
Remote Similarity 0.6951 NPC23870
Remote Similarity 0.6946 NPC17760
Remote Similarity 0.6943 NPC476353
Remote Similarity 0.6941 NPC2569
Remote Similarity 0.6941 NPC172329
Remote Similarity 0.6933 NPC188907
Remote Similarity 0.6933 NPC131039
Remote Similarity 0.6928 NPC233282
Remote Similarity 0.6923 NPC25844
Remote Similarity 0.6923 NPC470162
Remote Similarity 0.6923 NPC6888
Remote Similarity 0.6923 NPC60389
Remote Similarity 0.6923 NPC470163
Remote Similarity 0.6923 NPC211565
Remote Similarity 0.6914 NPC472365
Remote Similarity 0.6914 NPC139813
Remote Similarity 0.6914 NPC28753
Remote Similarity 0.6914 NPC82225
Remote Similarity 0.6914 NPC242294
Remote Similarity 0.6914 NPC159623
Remote Similarity 0.6914 NPC188646
Remote Similarity 0.6914 NPC337373
Remote Similarity 0.6914 NPC20560
Remote Similarity 0.6914 NPC175098
Remote Similarity 0.6914 NPC294593
Remote Similarity 0.6914 NPC192304
Remote Similarity 0.6914 NPC263670
Remote Similarity 0.6914 NPC312318
Remote Similarity 0.6914 NPC18877
Remote Similarity 0.6914 NPC56031
Remote Similarity 0.6914 NPC204960
Remote Similarity 0.6914 NPC144051
Remote Similarity 0.6909 NPC21350
Remote Similarity 0.6899 NPC296712
Remote Similarity 0.6899 NPC264428
Remote Similarity 0.6894 NPC266425
Remote Similarity 0.6894 NPC76453
Remote Similarity 0.6894 NPC273984
Remote Similarity 0.6894 NPC262359
Remote Similarity 0.689 NPC249606
Remote Similarity 0.689 NPC477243
Remote Similarity 0.689 NPC98115
Remote Similarity 0.689 NPC150399
Remote Similarity 0.689 NPC477244
Remote Similarity 0.689 NPC477242
Remote Similarity 0.689 NPC1486
Remote Similarity 0.689 NPC41461
Remote Similarity 0.689 NPC12165
Remote Similarity 0.689 NPC25287
Remote Similarity 0.689 NPC168105
Remote Similarity 0.689 NPC473391
Remote Similarity 0.689 NPC66349
Remote Similarity 0.689 NPC472364
Remote Similarity 0.689 NPC186838
Remote Similarity 0.689 NPC274109
Remote Similarity 0.6889 NPC198075
Remote Similarity 0.6887 NPC19290
Remote Similarity 0.6887 NPC128825
Remote Similarity 0.6885 NPC264922
Remote Similarity 0.6883 NPC165197
Remote Similarity 0.6878 NPC264938
Remote Similarity 0.6875 NPC469929
Remote Similarity 0.6868 NPC474857
Remote Similarity 0.6867 NPC183642
Remote Similarity 0.6867 NPC310370
Remote Similarity 0.6867 NPC477956
Remote Similarity 0.6863 NPC264976
Remote Similarity 0.6863 NPC328459
Remote Similarity 0.6863 NPC90522
Remote Similarity 0.6852 NPC205468
Remote Similarity 0.6852 NPC87231
Remote Similarity 0.6852 NPC129132
Remote Similarity 0.6852 NPC212631
Remote Similarity 0.6852 NPC257756
Remote Similarity 0.6848 NPC472419
Remote Similarity 0.6848 NPC7013
Remote Similarity 0.6848 NPC116632
Remote Similarity 0.6848 NPC33011
Remote Similarity 0.6848 NPC477838
Remote Similarity 0.6848 NPC162680
Remote Similarity 0.6848 NPC181124
Remote Similarity 0.6848 NPC303644
Remote Similarity 0.6848 NPC477837
Remote Similarity 0.6848 NPC317119
Remote Similarity 0.6848 NPC45072
Remote Similarity 0.6848 NPC209560
Remote Similarity 0.6848 NPC294409
Remote Similarity 0.6848 NPC153979
Remote Similarity 0.6845 NPC1534
Remote Similarity 0.6842 NPC469954
Remote Similarity 0.6842 NPC217423
Remote Similarity 0.6839 NPC477691
Remote Similarity 0.6839 NPC25168
Remote Similarity 0.6835 NPC474264
Remote Similarity 0.6832 NPC11173
Remote Similarity 0.6832 NPC244866
Remote Similarity 0.6829 NPC156092
Remote Similarity 0.6829 NPC223616
Remote Similarity 0.6829 NPC13575
Remote Similarity 0.6826 NPC48624
Remote Similarity 0.6826 NPC204985
Remote Similarity 0.6826 NPC219917
Remote Similarity 0.6826 NPC259166
Remote Similarity 0.6826 NPC11056
Remote Similarity 0.6826 NPC80962
Remote Similarity 0.6826 NPC172250
Remote Similarity 0.6826 NPC213659
Remote Similarity 0.6826 NPC326109
Remote Similarity 0.6826 NPC215311
Remote Similarity 0.6826 NPC265178
Remote Similarity 0.6826 NPC144118
Remote Similarity 0.6824 NPC130176
Remote Similarity 0.6824 NPC469758
Remote Similarity 0.6824 NPC99454
Remote Similarity 0.6824 NPC196114
Remote Similarity 0.6821 NPC56635
Remote Similarity 0.6821 NPC39819

Drug Structure

External Identifiers

TTD   DCL000080
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   41214
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  333.08
ALogP  0.4141
MLogP  2.67
XLogP  4.185
HDA  4
HBD  2
Rotatable Bonds  10
TPSA  79.12
RO5 Violation  0