Drug Information

Drug ID:  NPD1720
Drug Name:  Vabicaserin Hydrochloride
Molecular Formula:  C15H20N2.ClH
Canonical SMILES:  C1NCc2c3N(C1)C[C@@H]1CCC[C@@H]1c3ccc2.Cl
Standard InCHI:  InChI=1S/C15H20N2.ClH/c1-3-11-9-16-7-8-17-10-12-4-2-5-13(12)14(6-1)15(11)17;/h1,3,6,12-13,16H,2,4-5,7-10H2;1H/t12-,13-;/m0./s1
Standard InCHIKey:  PYPPENBDXAWXJC-QNTKWALQSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1720

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 0.9196 NPC313673
Intermediate Similarity 0.8182 NPC475915
Intermediate Similarity 0.7478 NPC291610
Intermediate Similarity 0.7395 NPC302790
Intermediate Similarity 0.7308 NPC252794
Intermediate Similarity 0.7156 NPC258046
Intermediate Similarity 0.7143 NPC473868
Intermediate Similarity 0.7143 NPC63157
Intermediate Similarity 0.7143 NPC192209
Intermediate Similarity 0.7121 NPC145754
Intermediate Similarity 0.7105 NPC329430
Intermediate Similarity 0.7059 NPC316104
Intermediate Similarity 0.7059 NPC162417
Intermediate Similarity 0.7025 NPC79618
Intermediate Similarity 0.7014 NPC21605
Remote Similarity 0.6972 NPC169016
Remote Similarity 0.6957 NPC198988
Remote Similarity 0.6906 NPC325252
Remote Similarity 0.6892 NPC476297
Remote Similarity 0.6879 NPC88097
Remote Similarity 0.6875 NPC264589
Remote Similarity 0.6875 NPC111233
Remote Similarity 0.6875 NPC313449
Remote Similarity 0.6831 NPC59084
Remote Similarity 0.6825 NPC296163
Remote Similarity 0.6825 NPC187036
Remote Similarity 0.6822 NPC264580
Remote Similarity 0.6781 NPC109787
Remote Similarity 0.6754 NPC191444
Remote Similarity 0.6748 NPC434
Remote Similarity 0.6727 NPC134825
Remote Similarity 0.6727 NPC104070
Remote Similarity 0.6727 NPC119677
Remote Similarity 0.6713 NPC115611
Remote Similarity 0.6696 NPC470926
Remote Similarity 0.6694 NPC164802
Remote Similarity 0.669 NPC130251
Remote Similarity 0.6689 NPC206592
Remote Similarity 0.6667 NPC176858
Remote Similarity 0.6667 NPC218268
Remote Similarity 0.6644 NPC204141
Remote Similarity 0.6638 NPC108800
Remote Similarity 0.6637 NPC262295
Remote Similarity 0.6621 NPC311330
Remote Similarity 0.6618 NPC476950
Remote Similarity 0.6612 NPC239854
Remote Similarity 0.6607 NPC229477
Remote Similarity 0.6597 NPC2949
Remote Similarity 0.6591 NPC316582
Remote Similarity 0.6589 NPC288232
Remote Similarity 0.6585 NPC313362
Remote Similarity 0.6585 NPC474695
Remote Similarity 0.6581 NPC469330
Remote Similarity 0.6581 NPC322040
Remote Similarity 0.6579 NPC222029
Remote Similarity 0.6579 NPC30445
Remote Similarity 0.6577 NPC475763
Remote Similarity 0.6574 NPC12857
Remote Similarity 0.6565 NPC228515
Remote Similarity 0.6562 NPC314141
Remote Similarity 0.6556 NPC476219
Remote Similarity 0.6531 NPC470440
Remote Similarity 0.6493 NPC268534
Remote Similarity 0.6479 NPC471123
Remote Similarity 0.6467 NPC33421
Remote Similarity 0.6443 NPC469811
Remote Similarity 0.6429 NPC475990
Remote Similarity 0.6429 NPC22079
Remote Similarity 0.6429 NPC476685
Remote Similarity 0.6429 NPC475428
Remote Similarity 0.6429 NPC474880
Remote Similarity 0.6429 NPC476687
Remote Similarity 0.6429 NPC476689
Remote Similarity 0.6429 NPC221786
Remote Similarity 0.6423 NPC166424
Remote Similarity 0.6423 NPC146373
Remote Similarity 0.6423 NPC245244
Remote Similarity 0.6414 NPC73767
Remote Similarity 0.6414 NPC301760
Remote Similarity 0.6414 NPC110126
Remote Similarity 0.6414 NPC186284
Remote Similarity 0.6414 NPC22082
Remote Similarity 0.6403 NPC9856
Remote Similarity 0.6403 NPC473762
Remote Similarity 0.64 NPC321911
Remote Similarity 0.6389 NPC105127
Remote Similarity 0.6389 NPC139658
Remote Similarity 0.6389 NPC271642
Remote Similarity 0.6383 NPC475450
Remote Similarity 0.6377 NPC478079
Remote Similarity 0.6376 NPC63545
Remote Similarity 0.6357 NPC473587
Remote Similarity 0.635 NPC27740
Remote Similarity 0.6343 NPC179605
Remote Similarity 0.6343 NPC279385
Remote Similarity 0.6333 NPC179787
Remote Similarity 0.6333 NPC201380
Remote Similarity 0.633 NPC325662
Remote Similarity 0.633 NPC98269
Remote Similarity 0.6327 NPC469537
Remote Similarity 0.6323 NPC276085
Remote Similarity 0.6323 NPC56765
Remote Similarity 0.6319 NPC96102
Remote Similarity 0.6316 NPC81561
Remote Similarity 0.6309 NPC469735
Remote Similarity 0.6306 NPC90723
Remote Similarity 0.6301 NPC471164
Remote Similarity 0.6296 NPC98976
Remote Similarity 0.6296 NPC103292
Remote Similarity 0.6296 NPC215519
Remote Similarity 0.6291 NPC473329
Remote Similarity 0.629 NPC474430
Remote Similarity 0.6286 NPC473417
Remote Similarity 0.6284 NPC20144
Remote Similarity 0.6282 NPC472102
Remote Similarity 0.6282 NPC229173
Remote Similarity 0.6282 NPC309531
Remote Similarity 0.6282 NPC248117
Remote Similarity 0.6276 NPC84911
Remote Similarity 0.6275 NPC325903
Remote Similarity 0.6269 NPC291962
Remote Similarity 0.6269 NPC177684
Remote Similarity 0.6268 NPC179365
Remote Similarity 0.6267 NPC469740
Remote Similarity 0.6259 NPC284635
Remote Similarity 0.6259 NPC250361
Remote Similarity 0.6259 NPC469784
Remote Similarity 0.6259 NPC469767
Remote Similarity 0.6259 NPC469779
Remote Similarity 0.6259 NPC469783
Remote Similarity 0.6259 NPC469768
Remote Similarity 0.6259 NPC469761
Remote Similarity 0.6259 NPC469780
Remote Similarity 0.6258 NPC61013
Remote Similarity 0.625 NPC40070
Remote Similarity 0.625 NPC66936
Remote Similarity 0.6242 NPC85651
Remote Similarity 0.6242 NPC282339
Remote Similarity 0.6242 NPC99632
Remote Similarity 0.6241 NPC148140
Remote Similarity 0.6241 NPC476566
Remote Similarity 0.6239 NPC173991
Remote Similarity 0.6235 NPC189812
Remote Similarity 0.6235 NPC329688
Remote Similarity 0.6228 NPC133162
Remote Similarity 0.6224 NPC313352
Remote Similarity 0.6224 NPC473930
Remote Similarity 0.6222 NPC161956
Remote Similarity 0.6222 NPC112373
Remote Similarity 0.6222 NPC258531
Remote Similarity 0.6218 NPC36495
Remote Similarity 0.6218 NPC193410
Remote Similarity 0.6216 NPC469766
Remote Similarity 0.6207 NPC261195
Remote Similarity 0.6207 NPC29886
Remote Similarity 0.6204 NPC329825
Remote Similarity 0.6203 NPC271797
Remote Similarity 0.6203 NPC21174
Remote Similarity 0.6197 NPC282398
Remote Similarity 0.6197 NPC53044
Remote Similarity 0.619 NPC104483
Remote Similarity 0.6184 NPC318086
Remote Similarity 0.6178 NPC470204
Remote Similarity 0.6178 NPC68650
Remote Similarity 0.6178 NPC474058
Remote Similarity 0.6174 NPC472103
Remote Similarity 0.6169 NPC478076
Remote Similarity 0.6167 NPC7067
Remote Similarity 0.6164 NPC125746
Remote Similarity 0.6164 NPC314102
Remote Similarity 0.6164 NPC251722
Remote Similarity 0.6164 NPC469560
Remote Similarity 0.6154 NPC101165
Remote Similarity 0.6149 NPC472118
Remote Similarity 0.6149 NPC279081
Remote Similarity 0.6149 NPC474897
Remote Similarity 0.6148 NPC162689
Remote Similarity 0.6148 NPC54102
Remote Similarity 0.6148 NPC226143
Remote Similarity 0.6144 NPC53947
Remote Similarity 0.6139 NPC469741
Remote Similarity 0.6139 NPC286871
Remote Similarity 0.6139 NPC470203
Remote Similarity 0.6139 NPC176983
Remote Similarity 0.6138 NPC325599
Remote Similarity 0.6135 NPC475097
Remote Similarity 0.6129 NPC474582
Remote Similarity 0.6125 NPC279527
Remote Similarity 0.6125 NPC214960
Remote Similarity 0.6118 NPC470111
Remote Similarity 0.6116 NPC108339
Remote Similarity 0.6115 NPC318065
Remote Similarity 0.6115 NPC206819
Remote Similarity 0.6115 NPC122718
Remote Similarity 0.6106 NPC231986
Remote Similarity 0.6104 NPC470233
Remote Similarity 0.6101 NPC247987
Remote Similarity 0.6101 NPC317105
Remote Similarity 0.6099 NPC209389
Remote Similarity 0.6093 NPC314372

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  228.16
ALogP  -0.478
MLogP  2.89
XLogP  2.928
HDA  2
HBD  1
Rotatable Bonds  0
TPSA  15.27
RO5 Violation  0