Drug Information

Drug ID:  NPD6122
Drug Name:  CVS-1123
Molecular Formula:  C24H42N6O6
Canonical SMILES:  CCCC(C(=N[C@H](C(=O)N1CCC[C@H]1C(=N[C@H]1CCCN(C1O)C(=N)N)O)CC(=O)OC)O)CCC
Standard InCHI:  InChI=1S/C24H42N6O6/c1-4-8-15(9-5-2)20(32)28-17(14-19(31)36-3)23(35)29-12-7-11-18(29)21(33)27-16-10-6-13-30(22(16)34)24(25)26/h15-18,22,34H,4-14H2,1-3H3,(H3,25,26)(H,27,33)(H,28,32)/t16-,17-,18-,22?/m0/s1
Standard InCHIKey:  JCYOSRSLFRMEPO-LOGMDECISA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6122

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 0.7308 NPC471098
Intermediate Similarity 0.7308 NPC173763
Intermediate Similarity 0.7308 NPC62263
Intermediate Similarity 0.7282 NPC474593
Intermediate Similarity 0.7282 NPC475801
Intermediate Similarity 0.7212 NPC474576
Remote Similarity 0.697 NPC476137
Remote Similarity 0.697 NPC476156
Remote Similarity 0.697 NPC476243
Remote Similarity 0.697 NPC476117
Remote Similarity 0.6909 NPC475440
Remote Similarity 0.69 NPC476302
Remote Similarity 0.69 NPC475542
Remote Similarity 0.6881 NPC473597
Remote Similarity 0.6869 NPC31756
Remote Similarity 0.6869 NPC312315
Remote Similarity 0.686 NPC477237
Remote Similarity 0.6842 NPC475637
Remote Similarity 0.6842 NPC241394
Remote Similarity 0.6832 NPC53858
Remote Similarity 0.6832 NPC84128
Remote Similarity 0.6754 NPC128303
Remote Similarity 0.6748 NPC477238
Remote Similarity 0.6733 NPC470783
Remote Similarity 0.6729 NPC477538
Remote Similarity 0.672 NPC477518
Remote Similarity 0.6613 NPC315188
Remote Similarity 0.6607 NPC220234
Remote Similarity 0.6607 NPC475758
Remote Similarity 0.6579 NPC471097
Remote Similarity 0.6579 NPC475149
Remote Similarity 0.6571 NPC477539
Remote Similarity 0.6549 NPC475791
Remote Similarity 0.6549 NPC13175
Remote Similarity 0.6542 NPC275715
Remote Similarity 0.6531 NPC256312
Remote Similarity 0.6531 NPC161774
Remote Similarity 0.6531 NPC266888
Remote Similarity 0.6531 NPC209156
Remote Similarity 0.6518 NPC472736
Remote Similarity 0.6495 NPC196007
Remote Similarity 0.6495 NPC76297
Remote Similarity 0.6495 NPC214532
Remote Similarity 0.6466 NPC323720
Remote Similarity 0.6435 NPC124554
Remote Similarity 0.6435 NPC301148
Remote Similarity 0.6435 NPC5864
Remote Similarity 0.6435 NPC471258
Remote Similarity 0.6429 NPC134504
Remote Similarity 0.6429 NPC47076
Remote Similarity 0.6417 NPC476875
Remote Similarity 0.6381 NPC472351
Remote Similarity 0.6379 NPC471260
Remote Similarity 0.6341 NPC296043
Remote Similarity 0.6337 NPC59867
Remote Similarity 0.6325 NPC124549
Remote Similarity 0.6311 NPC63191
Remote Similarity 0.6311 NPC471202
Remote Similarity 0.6303 NPC67009
Remote Similarity 0.63 NPC327272
Remote Similarity 0.629 NPC329216
Remote Similarity 0.6275 NPC191774
Remote Similarity 0.6271 NPC471259
Remote Similarity 0.627 NPC470652
Remote Similarity 0.626 NPC259586
Remote Similarity 0.6239 NPC198344
Remote Similarity 0.6239 NPC476877
Remote Similarity 0.6239 NPC322966
Remote Similarity 0.6222 NPC477400
Remote Similarity 0.621 NPC470621
Remote Similarity 0.621 NPC222481
Remote Similarity 0.62 NPC126186
Remote Similarity 0.619 NPC471261
Remote Similarity 0.6174 NPC475188
Remote Similarity 0.6172 NPC471262
Remote Similarity 0.6167 NPC171734
Remote Similarity 0.6162 NPC470781
Remote Similarity 0.6147 NPC304454
Remote Similarity 0.6134 NPC476876
Remote Similarity 0.6124 NPC471255
Remote Similarity 0.6106 NPC280066
Remote Similarity 0.6095 NPC23984
Remote Similarity 0.6094 NPC160688
Remote Similarity 0.6078 NPC470782
Remote Similarity 0.6077 NPC470654
Remote Similarity 0.6077 NPC470653
Remote Similarity 0.6077 NPC470650
Remote Similarity 0.6071 NPC315237
Remote Similarity 0.6063 NPC469899
Remote Similarity 0.6031 NPC471263
Remote Similarity 0.6028 NPC142761
Remote Similarity 0.6018 NPC301010
Remote Similarity 0.6 NPC471257
Remote Similarity 0.6 NPC50520
Remote Similarity 0.6 NPC477401
Remote Similarity 0.6 NPC477399
Remote Similarity 0.5982 NPC476019
Remote Similarity 0.5981 NPC235078
Remote Similarity 0.5979 NPC84182
Remote Similarity 0.5979 NPC128005
Remote Similarity 0.5963 NPC469363
Remote Similarity 0.5943 NPC314466
Remote Similarity 0.594 NPC470651
Remote Similarity 0.594 NPC470655
Remote Similarity 0.5913 NPC117829
Remote Similarity 0.5912 NPC471256
Remote Similarity 0.5902 NPC207820
Remote Similarity 0.5893 NPC304455
Remote Similarity 0.5893 NPC477729
Remote Similarity 0.5862 NPC3604
Remote Similarity 0.5842 NPC328457
Remote Similarity 0.58 NPC322274
Remote Similarity 0.578 NPC145748
Remote Similarity 0.578 NPC155670
Remote Similarity 0.578 NPC95478
Remote Similarity 0.576 NPC147238
Remote Similarity 0.5743 NPC478256
Remote Similarity 0.5741 NPC184473
Remote Similarity 0.5727 NPC227051
Remote Similarity 0.5727 NPC277918
Remote Similarity 0.5726 NPC472737
Remote Similarity 0.5726 NPC469389
Remote Similarity 0.5726 NPC469388
Remote Similarity 0.5724 NPC477519
Remote Similarity 0.57 NPC470110
Remote Similarity 0.57 NPC306696
Remote Similarity 0.5695 NPC477398
Remote Similarity 0.5686 NPC62104
Remote Similarity 0.5686 NPC1390
Remote Similarity 0.567 NPC243964
Remote Similarity 0.5667 NPC188785
Remote Similarity 0.566 NPC325902
Remote Similarity 0.5658 NPC316244
Remote Similarity 0.5657 NPC287693
Remote Similarity 0.5646 NPC311658
Remote Similarity 0.5644 NPC472579
Remote Similarity 0.5644 NPC133183
Remote Similarity 0.5631 NPC29326
Remote Similarity 0.5625 NPC103391
Remote Similarity 0.5625 NPC472536
Remote Similarity 0.5603 NPC216278
Remote Similarity 0.56 NPC470109

Drug Structure

External Identifiers

TTD   DIB005640
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  510.32
ALogP  -3.262
MLogP  2.78
XLogP  2.982
HDA  12
HBD  5
Rotatable Bonds  21
TPSA  185.13
RO5 Violation  2