Drug Information

Drug ID:  NPD1661
Drug Name:  Histone deacetylase inhibitors (cancer), EntreMed
Molecular Formula:  C15H17N3O2S
Canonical SMILES:  SCC(=NCCCC(=Nc1cnc2c(c1)cccc2)O)O
Standard InCHI:  InChI=1S/C15H17N3O2S/c19-14(6-3-7-16-15(20)10-21)18-12-8-11-4-1-2-5-13(11)17-9-12/h1-2,4-5,8-9,21H,3,6-7,10H2,(H,16,20)(H,18,19)
Standard InCHIKey:  VEKDAVOBEATBGX-UHFFFAOYSA-N
Max Developmental Stage:  Suspended
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1661

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 0.8406 NPC46358
Intermediate Similarity 0.8278 NPC470111
Intermediate Similarity 0.8069 NPC256893
Intermediate Similarity 0.8041 NPC314102
Intermediate Similarity 0.8041 NPC251722
Intermediate Similarity 0.8026 NPC314372
Intermediate Similarity 0.8 NPC216713
Intermediate Similarity 0.7974 NPC63545
Intermediate Similarity 0.7963 NPC91895
Intermediate Similarity 0.7922 NPC471957
Intermediate Similarity 0.7922 NPC179787
Intermediate Similarity 0.7922 NPC469811
Intermediate Similarity 0.7922 NPC201380
Intermediate Similarity 0.7911 NPC129721
Intermediate Similarity 0.7908 NPC285731
Intermediate Similarity 0.7895 NPC190296
Intermediate Similarity 0.7871 NPC321911
Intermediate Similarity 0.7862 NPC293487
Intermediate Similarity 0.7834 NPC469763
Intermediate Similarity 0.7834 NPC73952
Intermediate Similarity 0.7834 NPC469760
Intermediate Similarity 0.7834 NPC469765
Intermediate Similarity 0.7834 NPC25008
Intermediate Similarity 0.7834 NPC469786
Intermediate Similarity 0.7834 NPC259644
Intermediate Similarity 0.7826 NPC478182
Intermediate Similarity 0.7823 NPC324611
Intermediate Similarity 0.7799 NPC469762
Intermediate Similarity 0.7793 NPC471313
Intermediate Similarity 0.7793 NPC471311
Intermediate Similarity 0.7792 NPC159856
Intermediate Similarity 0.7786 NPC91958
Intermediate Similarity 0.7785 NPC211572
Intermediate Similarity 0.7785 NPC80597
Intermediate Similarity 0.7785 NPC75540
Intermediate Similarity 0.7785 NPC212376
Intermediate Similarity 0.7785 NPC70922
Intermediate Similarity 0.7748 NPC169433
Intermediate Similarity 0.7736 NPC469785
Intermediate Similarity 0.7725 NPC248454
Intermediate Similarity 0.7722 NPC325903
Intermediate Similarity 0.7716 NPC478184
Intermediate Similarity 0.7714 NPC81561
Intermediate Similarity 0.7707 NPC24678
Intermediate Similarity 0.7707 NPC40070
Intermediate Similarity 0.7707 NPC105818
Intermediate Similarity 0.7702 NPC279918
Intermediate Similarity 0.7688 NPC236711
Intermediate Similarity 0.7682 NPC150259
Intermediate Similarity 0.766 NPC143603
Intermediate Similarity 0.7658 NPC470823
Intermediate Similarity 0.7654 NPC225018
Intermediate Similarity 0.7654 NPC282231
Intermediate Similarity 0.7654 NPC478185
Intermediate Similarity 0.7643 NPC148140
Intermediate Similarity 0.7636 NPC32534
Intermediate Similarity 0.7635 NPC282398
Intermediate Similarity 0.7633 NPC24864
Intermediate Similarity 0.7622 NPC49954
Intermediate Similarity 0.7622 NPC478183
Intermediate Similarity 0.7622 NPC56233
Intermediate Similarity 0.7622 NPC474561
Intermediate Similarity 0.7616 NPC62749
Intermediate Similarity 0.7616 NPC96102
Intermediate Similarity 0.761 NPC200214
Intermediate Similarity 0.7607 NPC311276
Intermediate Similarity 0.7605 NPC469938
Intermediate Similarity 0.7603 NPC476140
Intermediate Similarity 0.7593 NPC131718
Intermediate Similarity 0.7593 NPC470204
Intermediate Similarity 0.7584 NPC82295
Intermediate Similarity 0.7582 NPC73767
Intermediate Similarity 0.7576 NPC63751
Intermediate Similarity 0.7566 NPC84911
Intermediate Similarity 0.7566 NPC105127
Intermediate Similarity 0.756 NPC203754
Intermediate Similarity 0.756 NPC150048
Intermediate Similarity 0.7546 NPC470203
Intermediate Similarity 0.7544 NPC48938
Intermediate Similarity 0.7544 NPC163055
Intermediate Similarity 0.7535 NPC54102
Intermediate Similarity 0.7535 NPC162689
Intermediate Similarity 0.7532 NPC469779
Intermediate Similarity 0.7532 NPC469761
Intermediate Similarity 0.7532 NPC469780
Intermediate Similarity 0.7532 NPC469767
Intermediate Similarity 0.7532 NPC469783
Intermediate Similarity 0.7532 NPC469784
Intermediate Similarity 0.7532 NPC469768
Intermediate Similarity 0.7531 NPC135141
Intermediate Similarity 0.7531 NPC92796
Intermediate Similarity 0.7531 NPC477591
Intermediate Similarity 0.7531 NPC230869
Intermediate Similarity 0.7517 NPC290094
Intermediate Similarity 0.7515 NPC54988
Intermediate Similarity 0.7515 NPC160105
Intermediate Similarity 0.75 NPC194640
Intermediate Similarity 0.75 NPC40779
Intermediate Similarity 0.75 NPC29886
Intermediate Similarity 0.75 NPC261195
Intermediate Similarity 0.7485 NPC122141
Intermediate Similarity 0.7484 NPC469766
Intermediate Similarity 0.7468 NPC110126
Intermediate Similarity 0.7468 NPC104483
Intermediate Similarity 0.7466 NPC476322
Intermediate Similarity 0.7465 NPC297486
Intermediate Similarity 0.7465 NPC471402
Intermediate Similarity 0.7465 NPC240136
Intermediate Similarity 0.7436 NPC20144
Intermediate Similarity 0.7434 NPC198988
Intermediate Similarity 0.7431 NPC215519
Intermediate Similarity 0.7421 NPC288445
Intermediate Similarity 0.7419 NPC279081
Intermediate Similarity 0.74 NPC315320
Intermediate Similarity 0.7394 NPC317105
Intermediate Similarity 0.7394 NPC102423
Intermediate Similarity 0.7386 NPC325252
Intermediate Similarity 0.7379 NPC182570
Intermediate Similarity 0.7379 NPC48564
Intermediate Similarity 0.7379 NPC265605
Intermediate Similarity 0.7378 NPC25899
Intermediate Similarity 0.7368 NPC248462
Intermediate Similarity 0.7368 NPC12649
Intermediate Similarity 0.7368 NPC11126
Intermediate Similarity 0.7365 NPC201700
Intermediate Similarity 0.7365 NPC169625
Intermediate Similarity 0.7365 NPC202957
Intermediate Similarity 0.7355 NPC315348
Intermediate Similarity 0.7355 NPC32002
Intermediate Similarity 0.7355 NPC316811
Intermediate Similarity 0.7355 NPC88097
Intermediate Similarity 0.7349 NPC274229
Intermediate Similarity 0.7342 NPC470440
Intermediate Similarity 0.7342 NPC86288
Intermediate Similarity 0.7338 NPC471312
Intermediate Similarity 0.7338 NPC27802
Intermediate Similarity 0.7337 NPC314603
Intermediate Similarity 0.7333 NPC48192
Intermediate Similarity 0.733 NPC255909
Intermediate Similarity 0.7321 NPC314940
Intermediate Similarity 0.7321 NPC473764
Intermediate Similarity 0.7321 NPC194411
Intermediate Similarity 0.731 NPC59269
Intermediate Similarity 0.7308 NPC115611
Intermediate Similarity 0.7308 NPC230002
Intermediate Similarity 0.7301 NPC51054
Intermediate Similarity 0.7301 NPC476464
Intermediate Similarity 0.7299 NPC228835
Intermediate Similarity 0.7297 NPC245244
Intermediate Similarity 0.7297 NPC146373
Intermediate Similarity 0.7297 NPC166424
Intermediate Similarity 0.7296 NPC143872
Intermediate Similarity 0.7296 NPC288838
Intermediate Similarity 0.7278 NPC82331
Intermediate Similarity 0.7278 NPC470498
Intermediate Similarity 0.7273 NPC255229
Intermediate Similarity 0.7273 NPC81229
Intermediate Similarity 0.7267 NPC53947
Intermediate Similarity 0.7267 NPC89490
Intermediate Similarity 0.7262 NPC317430
Intermediate Similarity 0.7262 NPC78020
Intermediate Similarity 0.7257 NPC15102
Intermediate Similarity 0.7256 NPC469897
Intermediate Similarity 0.7247 NPC117244
Intermediate Similarity 0.7247 NPC473763
Intermediate Similarity 0.7237 NPC471322
Intermediate Similarity 0.7235 NPC313791
Intermediate Similarity 0.723 NPC27740
Intermediate Similarity 0.723 NPC122718
Intermediate Similarity 0.7222 NPC294693
Intermediate Similarity 0.7222 NPC470233
Intermediate Similarity 0.7219 NPC97343
Intermediate Similarity 0.7219 NPC475090
Intermediate Similarity 0.7219 NPC329896
Intermediate Similarity 0.7219 NPC475105
Intermediate Similarity 0.7219 NPC476131
Intermediate Similarity 0.7216 NPC94752
Intermediate Similarity 0.7212 NPC56765
Intermediate Similarity 0.7209 NPC157583
Intermediate Similarity 0.7209 NPC326575
Intermediate Similarity 0.7209 NPC68354
Intermediate Similarity 0.7207 NPC324149
Intermediate Similarity 0.7205 NPC37548
Intermediate Similarity 0.72 NPC284678
Intermediate Similarity 0.72 NPC278451
Intermediate Similarity 0.72 NPC212125
Intermediate Similarity 0.7198 NPC265576
Intermediate Similarity 0.7193 NPC110500
Intermediate Similarity 0.7193 NPC275305
Intermediate Similarity 0.7193 NPC37423
Intermediate Similarity 0.7193 NPC203468
Intermediate Similarity 0.7193 NPC149155
Intermediate Similarity 0.719 NPC322488
Intermediate Similarity 0.7188 NPC478186
Intermediate Similarity 0.7184 NPC191415
Intermediate Similarity 0.7178 NPC138842
Intermediate Similarity 0.7176 NPC252590
Intermediate Similarity 0.7175 NPC17059
Intermediate Similarity 0.7171 NPC69914
Intermediate Similarity 0.7168 NPC213468

Drug Structure

External Identifiers

TTD   DIB013192
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  303.10
ALogP  -0.3198
MLogP  2.45
XLogP  3.111
HDA  5
HBD  2
Rotatable Bonds  9
TPSA  116.87
RO5 Violation  0