Drug Information

Drug ID:  NPD3177
Drug Name:  Rapastinel
Molecular Formula:  C18H31N5O6
Canonical SMILES:  C[C@H]([C@@H](C(=N)O)N=C([C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H]([C@H](O)C)N)O)O
Standard InCHI:  InChI=1S/C18H31N5O6/c1-9(24)13(19)18(29)23-8-4-6-12(23)17(28)22-7-3-5-11(22)16(27)21-14(10(2)25)15(20)26/h9-14,24-25H,3-8,19H2,1-2H3,(H2,20,26)(H,21,27)/t9-,10-,11+,12+,13+,14+/m1/s1
Standard InCHIKey:  GIBQQARAXHVEGD-BSOLPCOYSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD3177

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 0.7912 NPC275715
Intermediate Similarity 0.7879 NPC128303
Intermediate Similarity 0.78 NPC241394
Intermediate Similarity 0.7647 NPC470782
Intermediate Similarity 0.7614 NPC475542
Intermediate Similarity 0.7416 NPC470783
Intermediate Similarity 0.7412 NPC320221
Intermediate Similarity 0.7412 NPC126186
Intermediate Similarity 0.7381 NPC470781
Intermediate Similarity 0.7222 NPC476302
Intermediate Similarity 0.7204 NPC477539
Intermediate Similarity 0.7191 NPC31756
Intermediate Similarity 0.7188 NPC474576
Intermediate Similarity 0.7172 NPC473597
Intermediate Similarity 0.7143 NPC322274
Intermediate Similarity 0.7113 NPC62263
Intermediate Similarity 0.7113 NPC173763
Intermediate Similarity 0.7113 NPC471098
Intermediate Similarity 0.7111 NPC476156
Intermediate Similarity 0.7111 NPC476117
Intermediate Similarity 0.7111 NPC476137
Intermediate Similarity 0.7111 NPC476243
Intermediate Similarity 0.7093 NPC29326
Intermediate Similarity 0.7083 NPC474593
Intermediate Similarity 0.7083 NPC475801
Intermediate Similarity 0.7 NPC312315
Remote Similarity 0.6964 NPC469899
Remote Similarity 0.6932 NPC327272
Remote Similarity 0.6863 NPC475440
Remote Similarity 0.6832 NPC47076
Remote Similarity 0.6832 NPC134504
Remote Similarity 0.6818 NPC209156
Remote Similarity 0.6818 NPC161774
Remote Similarity 0.6818 NPC266888
Remote Similarity 0.6818 NPC256312
Remote Similarity 0.6786 NPC128005
Remote Similarity 0.6786 NPC84182
Remote Similarity 0.6786 NPC287693
Remote Similarity 0.6782 NPC196007
Remote Similarity 0.6782 NPC76297
Remote Similarity 0.6782 NPC214532
Remote Similarity 0.6667 NPC477538
Remote Similarity 0.6636 NPC475637
Remote Similarity 0.6604 NPC476877
Remote Similarity 0.6593 NPC59867
Remote Similarity 0.6538 NPC220234
Remote Similarity 0.6518 NPC63191
Remote Similarity 0.6518 NPC471202
Remote Similarity 0.6514 NPC296143
Remote Similarity 0.6514 NPC67009
Remote Similarity 0.6509 NPC475149
Remote Similarity 0.6509 NPC471097
Remote Similarity 0.6481 NPC476876
Remote Similarity 0.6476 NPC13175
Remote Similarity 0.6476 NPC475791
Remote Similarity 0.6429 NPC243964
Remote Similarity 0.6421 NPC53858
Remote Similarity 0.6421 NPC84128
Remote Similarity 0.6404 NPC296043
Remote Similarity 0.6389 NPC323720
Remote Similarity 0.6381 NPC475758
Remote Similarity 0.6373 NPC301010
Remote Similarity 0.6355 NPC5864
Remote Similarity 0.6355 NPC124554
Remote Similarity 0.6355 NPC301148
Remote Similarity 0.6348 NPC329216
Remote Similarity 0.6325 NPC470652
Remote Similarity 0.6322 NPC135539
Remote Similarity 0.6322 NPC196359
Remote Similarity 0.6322 NPC221764
Remote Similarity 0.6322 NPC78312
Remote Similarity 0.6311 NPC280066
Remote Similarity 0.63 NPC322966
Remote Similarity 0.6296 NPC198344
Remote Similarity 0.6289 NPC472351
Remote Similarity 0.6279 NPC160661
Remote Similarity 0.6275 NPC315237
Remote Similarity 0.6271 NPC160688
Remote Similarity 0.625 NPC470653
Remote Similarity 0.625 NPC470650
Remote Similarity 0.625 NPC117829
Remote Similarity 0.625 NPC470654
Remote Similarity 0.6239 NPC124549
Remote Similarity 0.6195 NPC476875
Remote Similarity 0.6186 NPC235078
Remote Similarity 0.6146 NPC23984
Remote Similarity 0.6071 NPC171734
Remote Similarity 0.6033 NPC50520
Remote Similarity 0.5978 NPC55274
Remote Similarity 0.5968 NPC470655
Remote Similarity 0.5968 NPC470651
Remote Similarity 0.5943 NPC469739
Remote Similarity 0.593 NPC314510
Remote Similarity 0.5918 NPC284456
Remote Similarity 0.5918 NPC6902
Remote Similarity 0.5918 NPC184473
Remote Similarity 0.5909 NPC262615
Remote Similarity 0.5889 NPC74555
Remote Similarity 0.5889 NPC266242
Remote Similarity 0.5889 NPC306763
Remote Similarity 0.5889 NPC254617
Remote Similarity 0.5854 NPC272396
Remote Similarity 0.5842 NPC469363
Remote Similarity 0.5833 NPC191774
Remote Similarity 0.5833 NPC477237
Remote Similarity 0.5833 NPC37681
Remote Similarity 0.5825 NPC155230
Remote Similarity 0.5824 NPC475127
Remote Similarity 0.5824 NPC475715
Remote Similarity 0.5824 NPC473419
Remote Similarity 0.5818 NPC188785
Remote Similarity 0.5806 NPC309525
Remote Similarity 0.5789 NPC207820
Remote Similarity 0.5778 NPC59221
Remote Similarity 0.5778 NPC184150
Remote Similarity 0.5778 NPC141156
Remote Similarity 0.5765 NPC11433
Remote Similarity 0.5765 NPC245346
Remote Similarity 0.5765 NPC302003
Remote Similarity 0.5763 NPC259586
Remote Similarity 0.5761 NPC115800
Remote Similarity 0.5761 NPC163538
Remote Similarity 0.5738 NPC315188
Remote Similarity 0.5738 NPC477238
Remote Similarity 0.5735 NPC315266
Remote Similarity 0.573 NPC41429
Remote Similarity 0.5729 NPC329077
Remote Similarity 0.5728 NPC473495
Remote Similarity 0.5728 NPC52533
Remote Similarity 0.5714 NPC250953
Remote Similarity 0.5714 NPC470621
Remote Similarity 0.5714 NPC222481
Remote Similarity 0.5714 NPC474469
Remote Similarity 0.5714 NPC476019
Remote Similarity 0.5714 NPC473819
Remote Similarity 0.5699 NPC328457
Remote Similarity 0.567 NPC325902
Remote Similarity 0.5667 NPC12514
Remote Similarity 0.5667 NPC294883
Remote Similarity 0.5647 NPC311668
Remote Similarity 0.5647 NPC65832
Remote Similarity 0.5647 NPC10262
Remote Similarity 0.5618 NPC57420
Remote Similarity 0.5607 NPC38172
Remote Similarity 0.5604 NPC118524
Remote Similarity 0.56 NPC477518
Remote Similarity 0.56 NPC246005

Drug Structure

External Identifiers

TTD   DNCL003095
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   14539800
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  413.23
ALogP  -4.8587
MLogP  2.23
XLogP  -1.872
HDA  11
HBD  6
Rotatable Bonds  16
TPSA  183.77
RO5 Violation  2