Drug Information

Drug ID:  NPD8173
Drug Name:  soblidotin
Molecular Formula:  C39H67N5O6
Canonical SMILES:  CC[C@@H]([C@H](N(C(=O)[C@H](C(C)C)N=C([C@@H](N(C)C)C(C)C)O)C)[C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@H](C(=NCCc1ccccc1)O)C)OC)OC)C
Standard InCHI:  InChI=1S/C39H67N5O6/c1-13-27(6)35(43(10)39(48)33(25(2)3)41-38(47)34(26(4)5)42(8)9)31(49-11)24-32(45)44-23-17-20-30(44)36(50-12)28(7)37(46)40-22-21-29-18-15-14-16-19-29/h14-16,18-19,25-28,30-31,33-36H,13,17,20-24H2,1-12H3,(H,40,46)(H,41,47)/t27-,28+,30-,31+,33-,34-,35-,36+/m0/s1
Standard InCHIKey:  DZMVCVHATYROOS-ZBFGKEHZSA-N
Max Developmental Stage:  Phase 2
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8173

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 0.9 NPC162104
High Similarity 0.8947 NPC248283
High Similarity 0.8906 NPC6975
High Similarity 0.8906 NPC46427
High Similarity 0.8905 NPC476978
High Similarity 0.8872 NPC287401
High Similarity 0.8841 NPC5620
High Similarity 0.8828 NPC252878
High Similarity 0.8819 NPC200964
High Similarity 0.8815 NPC471265
High Similarity 0.8815 NPC471264
High Similarity 0.8759 NPC269398
High Similarity 0.8759 NPC263493
High Similarity 0.875 NPC202521
High Similarity 0.875 NPC476133
High Similarity 0.875 NPC92784
High Similarity 0.875 NPC178662
High Similarity 0.875 NPC98424
High Similarity 0.875 NPC470884
High Similarity 0.8723 NPC2501
High Similarity 0.8705 NPC209509
High Similarity 0.8696 NPC161069
High Similarity 0.8672 NPC476990
High Similarity 0.8636 NPC319766
High Similarity 0.8592 NPC129666
High Similarity 0.8582 NPC130309
High Similarity 0.8542 NPC122590
High Similarity 0.85 NPC52748
Intermediate Similarity 0.8451 NPC138775
Intermediate Similarity 0.8444 NPC255447
Intermediate Similarity 0.844 NPC316008
Intermediate Similarity 0.844 NPC313867
Intermediate Similarity 0.8435 NPC197743
Intermediate Similarity 0.8435 NPC297145
Intermediate Similarity 0.8417 NPC163392
Intermediate Similarity 0.8417 NPC239762
Intermediate Similarity 0.838 NPC314358
Intermediate Similarity 0.8369 NPC315283
Intermediate Similarity 0.8369 NPC314388
Intermediate Similarity 0.8333 NPC175726
Intermediate Similarity 0.8333 NPC474082
Intermediate Similarity 0.8322 NPC145113
Intermediate Similarity 0.8322 NPC329761
Intermediate Similarity 0.8322 NPC225648
Intermediate Similarity 0.8298 NPC139326
Intermediate Similarity 0.8296 NPC473322
Intermediate Similarity 0.8286 NPC46098
Intermediate Similarity 0.8286 NPC307357
Intermediate Similarity 0.8286 NPC268841
Intermediate Similarity 0.8264 NPC471820
Intermediate Similarity 0.8264 NPC471821
Intermediate Similarity 0.8264 NPC240848
Intermediate Similarity 0.8252 NPC262077
Intermediate Similarity 0.8235 NPC200589
Intermediate Similarity 0.8231 NPC470546
Intermediate Similarity 0.8209 NPC101719
Intermediate Similarity 0.8207 NPC283783
Intermediate Similarity 0.8169 NPC176226
Intermediate Similarity 0.8162 NPC111428
Intermediate Similarity 0.8156 NPC476259
Intermediate Similarity 0.8154 NPC470545
Intermediate Similarity 0.8134 NPC222466
Intermediate Similarity 0.8106 NPC478014
Intermediate Similarity 0.8106 NPC478016
Intermediate Similarity 0.8106 NPC478015
Intermediate Similarity 0.8102 NPC300315
Intermediate Similarity 0.8099 NPC469427
Intermediate Similarity 0.8099 NPC469426
Intermediate Similarity 0.8092 NPC310467
Intermediate Similarity 0.8077 NPC285926
Intermediate Similarity 0.8077 NPC470544
Intermediate Similarity 0.8077 NPC315276
Intermediate Similarity 0.8077 NPC14672
Intermediate Similarity 0.8056 NPC315266
Intermediate Similarity 0.8042 NPC197682
Intermediate Similarity 0.8027 NPC475168
Intermediate Similarity 0.8027 NPC7817
Intermediate Similarity 0.8026 NPC73655
Intermediate Similarity 0.8015 NPC169328
Intermediate Similarity 0.8014 NPC68865
Intermediate Similarity 0.7972 NPC168113
Intermediate Similarity 0.7945 NPC135121
Intermediate Similarity 0.7931 NPC322878
Intermediate Similarity 0.7923 NPC33742
Intermediate Similarity 0.7919 NPC473341
Intermediate Similarity 0.7891 NPC105717
Intermediate Similarity 0.7887 NPC127741
Intermediate Similarity 0.7872 NPC141050
Intermediate Similarity 0.7867 NPC470902
Intermediate Similarity 0.7846 NPC276949
Intermediate Similarity 0.7846 NPC35850
Intermediate Similarity 0.7823 NPC16188
Intermediate Similarity 0.7808 NPC201244
Intermediate Similarity 0.7808 NPC477217
Intermediate Similarity 0.7803 NPC239357
Intermediate Similarity 0.7799 NPC477462
Intermediate Similarity 0.7785 NPC473491
Intermediate Similarity 0.773 NPC246079
Intermediate Similarity 0.7697 NPC244509
Intermediate Similarity 0.7688 NPC26108
Intermediate Similarity 0.7682 NPC286551
Intermediate Similarity 0.7682 NPC262166
Intermediate Similarity 0.7671 NPC77905
Intermediate Similarity 0.7647 NPC71684
Intermediate Similarity 0.7628 NPC471053
Intermediate Similarity 0.7628 NPC471051
Intermediate Similarity 0.7628 NPC471052
Intermediate Similarity 0.7625 NPC137627
Intermediate Similarity 0.761 NPC475204
Intermediate Similarity 0.761 NPC475123
Intermediate Similarity 0.7609 NPC22746
Intermediate Similarity 0.7586 NPC89489
Intermediate Similarity 0.7574 NPC477061
Intermediate Similarity 0.7574 NPC45777
Intermediate Similarity 0.7574 NPC80150
Intermediate Similarity 0.7568 NPC471680
Intermediate Similarity 0.7566 NPC202198
Intermediate Similarity 0.7566 NPC56685
Intermediate Similarity 0.7562 NPC328494
Intermediate Similarity 0.7556 NPC237420
Intermediate Similarity 0.7548 NPC469898
Intermediate Similarity 0.7548 NPC244336
Intermediate Similarity 0.7548 NPC1390
Intermediate Similarity 0.7548 NPC62104
Intermediate Similarity 0.7546 NPC475421
Intermediate Similarity 0.7532 NPC254700
Intermediate Similarity 0.7518 NPC469666
Intermediate Similarity 0.75 NPC471527
Intermediate Similarity 0.75 NPC469901
Intermediate Similarity 0.7483 NPC476989
Intermediate Similarity 0.7469 NPC471165
Intermediate Similarity 0.7469 NPC136797
Intermediate Similarity 0.7466 NPC132636
Intermediate Similarity 0.7463 NPC188010
Intermediate Similarity 0.7448 NPC76785
Intermediate Similarity 0.7448 NPC9687
Intermediate Similarity 0.7448 NPC474787
Intermediate Similarity 0.7448 NPC49577
Intermediate Similarity 0.7448 NPC260045
Intermediate Similarity 0.7448 NPC474811
Intermediate Similarity 0.7448 NPC151706
Intermediate Similarity 0.7448 NPC475598
Intermediate Similarity 0.7448 NPC79465
Intermediate Similarity 0.7448 NPC475318
Intermediate Similarity 0.7448 NPC476102
Intermediate Similarity 0.7448 NPC90194
Intermediate Similarity 0.7448 NPC474855
Intermediate Similarity 0.7448 NPC273907
Intermediate Similarity 0.7448 NPC293377
Intermediate Similarity 0.7448 NPC118099
Intermediate Similarity 0.7445 NPC190663
Intermediate Similarity 0.7438 NPC473000
Intermediate Similarity 0.7429 NPC47667
Intermediate Similarity 0.741 NPC470903
Intermediate Similarity 0.741 NPC470112
Intermediate Similarity 0.741 NPC167763
Intermediate Similarity 0.7386 NPC233702
Intermediate Similarity 0.7386 NPC300443
Intermediate Similarity 0.7384 NPC239660
Intermediate Similarity 0.7384 NPC106235
Intermediate Similarity 0.7375 NPC294516
Intermediate Similarity 0.7375 NPC107938
Intermediate Similarity 0.7372 NPC324850
Intermediate Similarity 0.7362 NPC318930
Intermediate Similarity 0.7362 NPC155506
Intermediate Similarity 0.7362 NPC476227
Intermediate Similarity 0.7362 NPC159767
Intermediate Similarity 0.7362 NPC317362
Intermediate Similarity 0.7358 NPC22883
Intermediate Similarity 0.7358 NPC5719
Intermediate Similarity 0.7358 NPC210377
Intermediate Similarity 0.7358 NPC217804
Intermediate Similarity 0.7358 NPC472923
Intermediate Similarity 0.7355 NPC476268
Intermediate Similarity 0.7355 NPC469903
Intermediate Similarity 0.7347 NPC242159
Intermediate Similarity 0.7347 NPC313694
Intermediate Similarity 0.7343 NPC69496
Intermediate Similarity 0.7342 NPC241794
Intermediate Similarity 0.7338 NPC213126
Intermediate Similarity 0.7338 NPC84281
Intermediate Similarity 0.7338 NPC261934
Intermediate Similarity 0.7338 NPC169485
Intermediate Similarity 0.7338 NPC291027
Intermediate Similarity 0.7338 NPC317474
Intermediate Similarity 0.7338 NPC5194
Intermediate Similarity 0.7338 NPC160493
Intermediate Similarity 0.7324 NPC239990
Intermediate Similarity 0.7324 NPC89923
Intermediate Similarity 0.7324 NPC152850
Intermediate Similarity 0.7324 NPC105114
Intermediate Similarity 0.7324 NPC71933
Intermediate Similarity 0.7321 NPC299806
Intermediate Similarity 0.7317 NPC469900
Intermediate Similarity 0.7312 NPC15068
Intermediate Similarity 0.731 NPC245836
Intermediate Similarity 0.731 NPC233910
Intermediate Similarity 0.7301 NPC306804
Intermediate Similarity 0.7287 NPC88267
Intermediate Similarity 0.7287 NPC113326

Drug Structure

External Identifiers

TTD   DIB010149
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  701.51
ALogP  -0.8814
MLogP  4.54
XLogP  6.213
HDA  11
HBD  2
Rotatable Bonds  36
TPSA  127.5
RO5 Violation  3