Drug Information

Drug ID:  NPD7011
Drug Name:  oxytocin receptor antagonists (premature labor), Merck Serono
Molecular Formula:  C28H29N3O4
Canonical SMILES:  CO/N=C/1CN([C@@H](C1)C(=NC[C@H](c1ccccc1)O)O)C(=O)c1ccc(cc1)c1ccccc1C
Standard InCHI:  InChI=1S/C28H29N3O4/c1-19-8-6-7-11-24(19)20-12-14-22(15-13-20)28(34)31-18-23(30-35-2)16-25(31)27(33)29-17-26(32)21-9-4-3-5-10-21/h3-15,25-26,32H,16-18H2,1-2H3,(H,29,33)/b30-23-/t25-,26+/m0/s1
Standard InCHIKey:  IBXGJPAYWMFXSF-UEEONYLUSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD7011

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 0.7597 NPC273907
Intermediate Similarity 0.7597 NPC475598
Intermediate Similarity 0.7597 NPC293377
Intermediate Similarity 0.7597 NPC118099
Intermediate Similarity 0.7597 NPC9687
Intermediate Similarity 0.7597 NPC474787
Intermediate Similarity 0.7597 NPC474811
Intermediate Similarity 0.7597 NPC90194
Intermediate Similarity 0.7597 NPC260045
Intermediate Similarity 0.7597 NPC49577
Intermediate Similarity 0.7597 NPC474855
Intermediate Similarity 0.7597 NPC475318
Intermediate Similarity 0.7597 NPC476102
Intermediate Similarity 0.7597 NPC151706
Intermediate Similarity 0.7597 NPC79465
Intermediate Similarity 0.7597 NPC76785
Intermediate Similarity 0.74 NPC285394
Intermediate Similarity 0.7338 NPC255447
Intermediate Similarity 0.7284 NPC16188
Intermediate Similarity 0.7267 NPC471680
Intermediate Similarity 0.7212 NPC233702
Intermediate Similarity 0.7208 NPC469666
Intermediate Similarity 0.7208 NPC473322
Intermediate Similarity 0.7152 NPC473360
Intermediate Similarity 0.7105 NPC6975
Intermediate Similarity 0.7105 NPC474082
Intermediate Similarity 0.7105 NPC175726
Intermediate Similarity 0.7102 NPC136797
Intermediate Similarity 0.7097 NPC111428
Intermediate Similarity 0.7086 NPC89831
Intermediate Similarity 0.7076 NPC73644
Intermediate Similarity 0.7066 NPC202198
Intermediate Similarity 0.7063 NPC313694
Intermediate Similarity 0.7063 NPC242159
Intermediate Similarity 0.7048 NPC473491
Intermediate Similarity 0.7039 NPC252878
Intermediate Similarity 0.7013 NPC4974
Remote Similarity 0.6994 NPC189116
Remote Similarity 0.6993 NPC46427
Remote Similarity 0.6988 NPC254798
Remote Similarity 0.6988 NPC476444
Remote Similarity 0.6982 NPC476268
Remote Similarity 0.6981 NPC248283
Remote Similarity 0.6975 NPC476989
Remote Similarity 0.6974 NPC202521
Remote Similarity 0.6966 NPC475427
Remote Similarity 0.6959 NPC33742
Remote Similarity 0.6951 NPC209509
Remote Similarity 0.6949 NPC137627
Remote Similarity 0.6936 NPC476750
Remote Similarity 0.6933 NPC161069
Remote Similarity 0.6928 NPC246412
Remote Similarity 0.6918 NPC313663
Remote Similarity 0.6914 NPC141957
Remote Similarity 0.6914 NPC328649
Remote Similarity 0.6914 NPC153007
Remote Similarity 0.691 NPC26108
Remote Similarity 0.6908 NPC200964
Remote Similarity 0.6908 NPC476990
Remote Similarity 0.6899 NPC120251
Remote Similarity 0.689 NPC476978
Remote Similarity 0.6875 NPC280022
Remote Similarity 0.6875 NPC66490
Remote Similarity 0.6867 NPC14672
Remote Similarity 0.6867 NPC315276
Remote Similarity 0.6867 NPC285926
Remote Similarity 0.6864 NPC122590
Remote Similarity 0.6864 NPC262166
Remote Similarity 0.6855 NPC246913
Remote Similarity 0.6836 NPC476749
Remote Similarity 0.6835 NPC200589
Remote Similarity 0.6828 NPC471195
Remote Similarity 0.6828 NPC471196
Remote Similarity 0.6821 NPC470545
Remote Similarity 0.6818 NPC302597
Remote Similarity 0.6816 NPC155506
Remote Similarity 0.6816 NPC159767
Remote Similarity 0.6813 NPC287401
Remote Similarity 0.6807 NPC297322
Remote Similarity 0.68 NPC63931
Remote Similarity 0.6798 NPC355
Remote Similarity 0.6796 NPC119652
Remote Similarity 0.6796 NPC474041
Remote Similarity 0.6796 NPC97526
Remote Similarity 0.6792 NPC130309
Remote Similarity 0.6782 NPC241794
Remote Similarity 0.6779 NPC35850
Remote Similarity 0.6779 NPC276949
Remote Similarity 0.6778 NPC475607
Remote Similarity 0.6776 NPC99723
Remote Similarity 0.6776 NPC470546
Remote Similarity 0.677 NPC474473
Remote Similarity 0.6768 NPC150712
Remote Similarity 0.6766 NPC135121
Remote Similarity 0.6766 NPC138775
Remote Similarity 0.6763 NPC244336
Remote Similarity 0.6755 NPC470544
Remote Similarity 0.6753 NPC295548
Remote Similarity 0.675 NPC473962
Remote Similarity 0.6748 NPC122553
Remote Similarity 0.6747 NPC5620
Remote Similarity 0.6743 NPC476231
Remote Similarity 0.674 NPC474081
Remote Similarity 0.6727 NPC251439
Remote Similarity 0.6725 NPC68967
Remote Similarity 0.6723 NPC233650
Remote Similarity 0.6722 NPC475594
Remote Similarity 0.6721 NPC73555
Remote Similarity 0.672 NPC473815
Remote Similarity 0.6709 NPC210950
Remote Similarity 0.6709 NPC199738
Remote Similarity 0.6707 NPC262077
Remote Similarity 0.6704 NPC230611
Remote Similarity 0.6688 NPC79698
Remote Similarity 0.6688 NPC474479
Remote Similarity 0.6687 NPC471264
Remote Similarity 0.6687 NPC471265
Remote Similarity 0.6687 NPC208725
Remote Similarity 0.6686 NPC2501
Remote Similarity 0.6685 NPC134858
Remote Similarity 0.6684 NPC225400
Remote Similarity 0.6667 NPC266425
Remote Similarity 0.6667 NPC306804
Remote Similarity 0.6667 NPC472413
Remote Similarity 0.6667 NPC116057
Remote Similarity 0.6667 NPC269398
Remote Similarity 0.6667 NPC311658
Remote Similarity 0.6667 NPC263493
Remote Similarity 0.6667 NPC471448
Remote Similarity 0.665 NPC471155
Remote Similarity 0.665 NPC472538
Remote Similarity 0.665 NPC470786
Remote Similarity 0.6648 NPC256935
Remote Similarity 0.6648 NPC133470
Remote Similarity 0.6648 NPC191863
Remote Similarity 0.6648 NPC289776
Remote Similarity 0.6647 NPC477217
Remote Similarity 0.6647 NPC201244
Remote Similarity 0.6646 NPC470884
Remote Similarity 0.6646 NPC257390
Remote Similarity 0.6646 NPC476133
Remote Similarity 0.6646 NPC65310
Remote Similarity 0.6646 NPC281104
Remote Similarity 0.6646 NPC178662
Remote Similarity 0.6646 NPC92784
Remote Similarity 0.6646 NPC98424
Remote Similarity 0.6631 NPC94862
Remote Similarity 0.663 NPC471165
Remote Similarity 0.663 NPC279871
Remote Similarity 0.663 NPC470548
Remote Similarity 0.663 NPC473402
Remote Similarity 0.663 NPC158277
Remote Similarity 0.663 NPC476227
Remote Similarity 0.6629 NPC473003
Remote Similarity 0.6629 NPC294516
Remote Similarity 0.6629 NPC107938
Remote Similarity 0.6628 NPC39431
Remote Similarity 0.6622 NPC292758
Remote Similarity 0.6622 NPC65855
Remote Similarity 0.6616 NPC270241
Remote Similarity 0.6612 NPC475761
Remote Similarity 0.6611 NPC210140
Remote Similarity 0.6611 NPC150879
Remote Similarity 0.6608 NPC162104
Remote Similarity 0.6607 NPC314358
Remote Similarity 0.6606 NPC471316
Remote Similarity 0.6605 NPC244866
Remote Similarity 0.6603 NPC26285
Remote Similarity 0.6593 NPC129624
Remote Similarity 0.659 NPC244509
Remote Similarity 0.6588 NPC129666
Remote Similarity 0.6587 NPC314388
Remote Similarity 0.6587 NPC52748
Remote Similarity 0.6587 NPC315283
Remote Similarity 0.6585 NPC127741
Remote Similarity 0.6576 NPC39822
Remote Similarity 0.6573 NPC254700
Remote Similarity 0.657 NPC261934
Remote Similarity 0.657 NPC56685
Remote Similarity 0.657 NPC5194
Remote Similarity 0.6568 NPC125852
Remote Similarity 0.6568 NPC225648
Remote Similarity 0.6568 NPC329761
Remote Similarity 0.6564 NPC132847
Remote Similarity 0.6562 NPC103605
Remote Similarity 0.6562 NPC472539
Remote Similarity 0.6562 NPC81092
Remote Similarity 0.6562 NPC472540
Remote Similarity 0.6562 NPC470787
Remote Similarity 0.6561 NPC283207
Remote Similarity 0.6559 NPC294951
Remote Similarity 0.6558 NPC220698
Remote Similarity 0.6556 NPC40234
Remote Similarity 0.6556 NPC196673
Remote Similarity 0.6556 NPC475123
Remote Similarity 0.6556 NPC475204
Remote Similarity 0.655 NPC7817
Remote Similarity 0.655 NPC475168
Remote Similarity 0.6548 NPC313867
Remote Similarity 0.6548 NPC315266

Drug Structure

External Identifiers

TTD   DIB005965
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  471.22
ALogP  -1.2792
MLogP  3.77
XLogP  8.185
HDA  5
HBD  2
Rotatable Bonds  12
TPSA  94.72
RO5 Violation  1