Drug Information

Drug ID:  NPD5968
Drug Name:  Sarecycline
Molecular Formula:  C24H29N3O8
Canonical SMILES:  CON(Cc1ccc(c2c1C[C@H]1C[C@H]3[C@H](N(C)C)C(=C(C(=O)[C@]3(C(=C1C2=O)O)O)C(=N)O)O)O)C
Standard InCHI:  InChI=1S/C24H29N3O8/c1-26(2)18-13-8-11-7-12-10(9-27(3)35-4)5-6-14(28)16(12)19(29)15(11)21(31)24(13,34)22(32)17(20(18)30)23(25)33/h5-6,11,13,18,28,30-31,34H,7-9H2,1-4H3,(H2,25,33)/t11-,13-,18-,24-/m0/s1
Standard InCHIKey:  PQJQFLNBMSCUSH-SBAJWEJLSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD5968

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 0.9133 NPC291305
High Similarity 0.8983 NPC295531
High Similarity 0.8971 NPC469973
Intermediate Similarity 0.8404 NPC317727
Intermediate Similarity 0.8351 NPC39528
Intermediate Similarity 0.8272 NPC96730
Intermediate Similarity 0.7273 NPC314693
Intermediate Similarity 0.7088 NPC68967
Intermediate Similarity 0.7085 NPC196231
Intermediate Similarity 0.7056 NPC476444
Intermediate Similarity 0.702 NPC329790
Intermediate Similarity 0.701 NPC313274
Remote Similarity 0.699 NPC298339
Remote Similarity 0.6983 NPC297322
Remote Similarity 0.6974 NPC73555
Remote Similarity 0.6961 NPC42286
Remote Similarity 0.6947 NPC101207
Remote Similarity 0.6946 NPC24228
Remote Similarity 0.6931 NPC289223
Remote Similarity 0.6923 NPC222524
Remote Similarity 0.6919 NPC288854
Remote Similarity 0.6907 NPC256935
Remote Similarity 0.6893 NPC316164
Remote Similarity 0.6888 NPC327005
Remote Similarity 0.6884 NPC313582
Remote Similarity 0.6875 NPC314941
Remote Similarity 0.6869 NPC132751
Remote Similarity 0.6868 NPC29932
Remote Similarity 0.6866 NPC475336
Remote Similarity 0.6866 NPC473300
Remote Similarity 0.6866 NPC453583
Remote Similarity 0.6866 NPC70340
Remote Similarity 0.6857 NPC315889
Remote Similarity 0.6854 NPC238108
Remote Similarity 0.6847 NPC211215
Remote Similarity 0.6847 NPC469815
Remote Similarity 0.6847 NPC469816
Remote Similarity 0.6842 NPC153631
Remote Similarity 0.6839 NPC12890
Remote Similarity 0.6832 NPC33372
Remote Similarity 0.6832 NPC226708
Remote Similarity 0.6832 NPC67246
Remote Similarity 0.6829 NPC293624
Remote Similarity 0.6821 NPC315406
Remote Similarity 0.6813 NPC199936
Remote Similarity 0.681 NPC314596
Remote Similarity 0.6809 NPC96160
Remote Similarity 0.6809 NPC4331
Remote Similarity 0.6806 NPC284236
Remote Similarity 0.6806 NPC316368
Remote Similarity 0.68 NPC244699
Remote Similarity 0.6796 NPC207239
Remote Similarity 0.6793 NPC136878
Remote Similarity 0.6786 NPC185031
Remote Similarity 0.6782 NPC471754
Remote Similarity 0.6782 NPC317882
Remote Similarity 0.678 NPC50924
Remote Similarity 0.678 NPC279665
Remote Similarity 0.6779 NPC244191
Remote Similarity 0.6779 NPC286135
Remote Similarity 0.6779 NPC97086
Remote Similarity 0.6778 NPC13696
Remote Similarity 0.6776 NPC79627
Remote Similarity 0.6774 NPC280753
Remote Similarity 0.6774 NPC44378
Remote Similarity 0.6768 NPC99723
Remote Similarity 0.6763 NPC109403
Remote Similarity 0.6763 NPC314738
Remote Similarity 0.6763 NPC261012
Remote Similarity 0.6762 NPC314946
Remote Similarity 0.6761 NPC58685
Remote Similarity 0.676 NPC305060
Remote Similarity 0.6759 NPC321226
Remote Similarity 0.6759 NPC180210
Remote Similarity 0.6759 NPC478047
Remote Similarity 0.6759 NPC328856
Remote Similarity 0.6759 NPC478046
Remote Similarity 0.6759 NPC314914
Remote Similarity 0.6753 NPC163924
Remote Similarity 0.6753 NPC54661
Remote Similarity 0.6751 NPC313708
Remote Similarity 0.6748 NPC83019
Remote Similarity 0.6745 NPC46990
Remote Similarity 0.6742 NPC283088
Remote Similarity 0.6739 NPC170055
Remote Similarity 0.6734 NPC477816
Remote Similarity 0.6733 NPC209865
Remote Similarity 0.6733 NPC208890
Remote Similarity 0.6732 NPC191193
Remote Similarity 0.6732 NPC215892
Remote Similarity 0.6732 NPC125924
Remote Similarity 0.6732 NPC321072
Remote Similarity 0.6732 NPC242662
Remote Similarity 0.6731 NPC201055
Remote Similarity 0.6731 NPC151470
Remote Similarity 0.6731 NPC254045
Remote Similarity 0.6731 NPC64576
Remote Similarity 0.6723 NPC53896
Remote Similarity 0.6722 NPC206207
Remote Similarity 0.6722 NPC33011
Remote Similarity 0.6722 NPC230811
Remote Similarity 0.6721 NPC143898
Remote Similarity 0.672 NPC94781
Remote Similarity 0.6713 NPC478048
Remote Similarity 0.6705 NPC85342
Remote Similarity 0.6704 NPC471201
Remote Similarity 0.6704 NPC475549
Remote Similarity 0.6703 NPC285122
Remote Similarity 0.6703 NPC477275
Remote Similarity 0.67 NPC473400
Remote Similarity 0.67 NPC471629
Remote Similarity 0.67 NPC306001
Remote Similarity 0.67 NPC206211
Remote Similarity 0.67 NPC275170
Remote Similarity 0.67 NPC324251
Remote Similarity 0.6699 NPC36607
Remote Similarity 0.6699 NPC208553
Remote Similarity 0.6699 NPC471606
Remote Similarity 0.6699 NPC243483
Remote Similarity 0.6699 NPC181964
Remote Similarity 0.6699 NPC232533
Remote Similarity 0.6699 NPC67346
Remote Similarity 0.6699 NPC204580
Remote Similarity 0.6698 NPC315253
Remote Similarity 0.6686 NPC146647
Remote Similarity 0.6686 NPC171460
Remote Similarity 0.6686 NPC34414
Remote Similarity 0.6686 NPC199273
Remote Similarity 0.6686 NPC278928
Remote Similarity 0.6685 NPC84568
Remote Similarity 0.6685 NPC2672
Remote Similarity 0.6685 NPC218866
Remote Similarity 0.6685 NPC48130
Remote Similarity 0.6685 NPC300684
Remote Similarity 0.6684 NPC129578
Remote Similarity 0.6684 NPC255607
Remote Similarity 0.6684 NPC314257
Remote Similarity 0.6684 NPC3375
Remote Similarity 0.6683 NPC477259
Remote Similarity 0.6683 NPC27887
Remote Similarity 0.6683 NPC162694
Remote Similarity 0.6683 NPC169387
Remote Similarity 0.6667 NPC85310
Remote Similarity 0.6667 NPC469520
Remote Similarity 0.6667 NPC472135
Remote Similarity 0.6667 NPC170101
Remote Similarity 0.6667 NPC470735
Remote Similarity 0.6667 NPC471530
Remote Similarity 0.6667 NPC316412
Remote Similarity 0.6667 NPC473490
Remote Similarity 0.6667 NPC473558
Remote Similarity 0.6667 NPC329647
Remote Similarity 0.6667 NPC315351
Remote Similarity 0.6667 NPC15506
Remote Similarity 0.6652 NPC252156
Remote Similarity 0.6651 NPC82056
Remote Similarity 0.665 NPC170333
Remote Similarity 0.665 NPC283207
Remote Similarity 0.6649 NPC315520
Remote Similarity 0.6649 NPC68441
Remote Similarity 0.6648 NPC55949
Remote Similarity 0.6648 NPC236795
Remote Similarity 0.6648 NPC473052
Remote Similarity 0.6648 NPC473055
Remote Similarity 0.6647 NPC123506
Remote Similarity 0.6636 NPC253314
Remote Similarity 0.6636 NPC124086
Remote Similarity 0.6635 NPC133156
Remote Similarity 0.6634 NPC94499
Remote Similarity 0.6632 NPC1229
Remote Similarity 0.6632 NPC476569
Remote Similarity 0.6632 NPC323965
Remote Similarity 0.6632 NPC472211
Remote Similarity 0.6631 NPC470479
Remote Similarity 0.6631 NPC112816
Remote Similarity 0.663 NPC141368
Remote Similarity 0.663 NPC13715
Remote Similarity 0.663 NPC61398
Remote Similarity 0.663 NPC323123
Remote Similarity 0.663 NPC296752
Remote Similarity 0.663 NPC251439
Remote Similarity 0.663 NPC416
Remote Similarity 0.6629 NPC96024
Remote Similarity 0.6628 NPC273683
Remote Similarity 0.6619 NPC43069
Remote Similarity 0.6619 NPC140577
Remote Similarity 0.6618 NPC66909
Remote Similarity 0.6618 NPC281629
Remote Similarity 0.6616 NPC474815
Remote Similarity 0.6615 NPC81218
Remote Similarity 0.6615 NPC158376
Remote Similarity 0.6615 NPC117188
Remote Similarity 0.6615 NPC145832
Remote Similarity 0.6615 NPC306555
Remote Similarity 0.6615 NPC205421
Remote Similarity 0.6615 NPC474931
Remote Similarity 0.6615 NPC12053
Remote Similarity 0.6614 NPC477276
Remote Similarity 0.6614 NPC205918
Remote Similarity 0.6614 NPC144283

Drug Structure

External Identifiers

TTD   DIB003492
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  487.20
ALogP  -2.3824
MLogP  2.89
XLogP  0.908
HDA  8
HBD  6
Rotatable Bonds  14
TPSA  174.85
RO5 Violation  1