Drug Information

Drug ID:  NPD7950
Drug Name:  Ergoloid Mesylates
Molecular Formula:  C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S
Canonical SMILES:  CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CS(=O)(=O)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C)O.CN1C[C@@H](C[C@H]2[C@H]1Cc1c[nH]c3c1c2ccc3)C(=N[C@@]1(O[C@@]2(N(C1=O)[C@@H](Cc1ccccc1)C(=O)N1[C@H]2CCC1)O)C(C)C)O.CC(C[C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C.CCC([C@H]1C(=O)N2CCC[C@H]2[C@]2(N1C(=O)[C@@](O2)(N=C([C@H]1CN(C)[C@H]2[C@H](C1)c1cccc3c1c(C2)c[nH]3)O)C(C)C)O)C
Standard InCHI:  InChI=1S/C35H41N5O5.2C32H43N5O5.C31H41N5O5.4CH4O3S/c1-20(2)34(37-31(41)23-16-25-24-11-7-12-26-30(24)22(18-36-26)17-27(25)38(3)19-23)33(43)40-28(15-21-9-5-4-6-10-21)32(42)39-14-8-13-29(39)35(40,44)45-34;1-17(2)12-25-29(39)36-11-7-10-26(36)32(41)37(25)30(40)31(42-32,18(3)4)34-28(38)20-13-22-21-8-6-9-23-27(21)19(15-33-23)14-24(22)35(5)16-20;1-6-18(4)27-29(39)36-12-8-11-25(36)32(41)37(27)30(40)31(42-32,17(2)3)34-28(38)20-13-22-21-9-7-10-23-26(21)19(15-33-23)14-24(22)35(5)16-20;1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19;4*1-5(2,3)4/h4-7,9-12,18,20,23,25,27-29,36,44H,8,13-17,19H2,1-3H3,(H,37,41);6,8-9,15,17-18,20,22,24-26,33,41H,7,10-14,16H2,1-5H3,(H,34,38);7,9-10,15,17-18,20,22,24-25,27,33,41H,6,8,11-14,16H2,1-5H3,(H,34,38);6,8-9,14,16-17,19,21,23-24,26,32,40H,7,10-13,15H2,1-5H3,(H,33,37);4*1H3,(H,2,3,4)/t23-,25-,27-,28+,29+,34-,35+;20-,22-,24-,25+,26+,31-,32+;18?,20-,22-,24-,25+,27+,31-,32+;19-,21-,23-,24+,26+,30-,31+;;;;/m1111..../s1
Standard InCHIKey:  PBKVEOSEPXMKDN-LZHUFOCISA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7950

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 0.9522 NPC191382
High Similarity 0.9522 NPC56109
High Similarity 0.9282 NPC155444
Intermediate Similarity 0.8472 NPC477714
Intermediate Similarity 0.8357 NPC478158
Intermediate Similarity 0.8341 NPC477715
Intermediate Similarity 0.8333 NPC478157
Intermediate Similarity 0.8317 NPC171317
Intermediate Similarity 0.8271 NPC162860
Intermediate Similarity 0.8263 NPC54420
Intermediate Similarity 0.8219 NPC281049
Intermediate Similarity 0.8157 NPC75634
Intermediate Similarity 0.8107 NPC213629
Intermediate Similarity 0.8018 NPC107077
Intermediate Similarity 0.8018 NPC223791
Intermediate Similarity 0.801 NPC94752
Intermediate Similarity 0.7982 NPC475969
Intermediate Similarity 0.7982 NPC475859
Intermediate Similarity 0.7965 NPC475338
Intermediate Similarity 0.7965 NPC909
Intermediate Similarity 0.7955 NPC54744
Intermediate Similarity 0.7944 NPC475506
Intermediate Similarity 0.7939 NPC470730
Intermediate Similarity 0.7939 NPC477175
Intermediate Similarity 0.7934 NPC293917
Intermediate Similarity 0.793 NPC476491
Intermediate Similarity 0.7917 NPC473376
Intermediate Similarity 0.7907 NPC155143
Intermediate Similarity 0.7887 NPC473640
Intermediate Similarity 0.7879 NPC325976
Intermediate Similarity 0.787 NPC165743
Intermediate Similarity 0.7851 NPC475258
Intermediate Similarity 0.7835 NPC323752
Intermediate Similarity 0.7828 NPC31385
Intermediate Similarity 0.7828 NPC75726
Intermediate Similarity 0.7828 NPC110602
Intermediate Similarity 0.7812 NPC473310
Intermediate Similarity 0.7799 NPC17059
Intermediate Similarity 0.7783 NPC326363
Intermediate Similarity 0.7778 NPC478029
Intermediate Similarity 0.7773 NPC117244
Intermediate Similarity 0.7773 NPC473763
Intermediate Similarity 0.7767 NPC100321
Intermediate Similarity 0.7749 NPC474877
Intermediate Similarity 0.7746 NPC472846
Intermediate Similarity 0.7742 NPC476874
Intermediate Similarity 0.7742 NPC193761
Intermediate Similarity 0.7738 NPC475422
Intermediate Similarity 0.7729 NPC319232
Intermediate Similarity 0.7729 NPC24370
Intermediate Similarity 0.7727 NPC87755
Intermediate Similarity 0.7723 NPC470731
Intermediate Similarity 0.7719 NPC64216
Intermediate Similarity 0.7713 NPC473757
Intermediate Similarity 0.7713 NPC475602
Intermediate Similarity 0.7706 NPC470729
Intermediate Similarity 0.7706 NPC477176
Intermediate Similarity 0.7692 NPC478028
Intermediate Similarity 0.7682 NPC477065
Intermediate Similarity 0.7682 NPC63279
Intermediate Similarity 0.7678 NPC321708
Intermediate Similarity 0.7672 NPC477177
Intermediate Similarity 0.7667 NPC235684
Intermediate Similarity 0.7656 NPC228835
Intermediate Similarity 0.765 NPC297642
Intermediate Similarity 0.7644 NPC472027
Intermediate Similarity 0.7642 NPC95783
Intermediate Similarity 0.7632 NPC471506
Intermediate Similarity 0.7623 NPC320968
Intermediate Similarity 0.7578 NPC126066
Intermediate Similarity 0.7564 NPC89987
Intermediate Similarity 0.7523 NPC166492
Intermediate Similarity 0.7523 NPC473362
Intermediate Similarity 0.75 NPC476073
Intermediate Similarity 0.749 NPC478009
Intermediate Similarity 0.749 NPC478010
Intermediate Similarity 0.7489 NPC63031
Intermediate Similarity 0.7489 NPC470732
Intermediate Similarity 0.7489 NPC251936
Intermediate Similarity 0.7479 NPC69843
Intermediate Similarity 0.7468 NPC476492
Intermediate Similarity 0.7464 NPC11126
Intermediate Similarity 0.7464 NPC248041
Intermediate Similarity 0.7464 NPC126709
Intermediate Similarity 0.7464 NPC283219
Intermediate Similarity 0.7457 NPC19170
Intermediate Similarity 0.745 NPC315467
Intermediate Similarity 0.7448 NPC472207
Intermediate Similarity 0.7446 NPC312942
Intermediate Similarity 0.7446 NPC327095
Intermediate Similarity 0.7436 NPC297862
Intermediate Similarity 0.7434 NPC471193
Intermediate Similarity 0.7434 NPC153980
Intermediate Similarity 0.7434 NPC6865
Intermediate Similarity 0.7434 NPC471194
Intermediate Similarity 0.7431 NPC227582
Intermediate Similarity 0.7429 NPC91179
Intermediate Similarity 0.7416 NPC84827
Intermediate Similarity 0.7416 NPC145885
Intermediate Similarity 0.7416 NPC14113
Intermediate Similarity 0.7414 NPC40455
Intermediate Similarity 0.7409 NPC79129
Intermediate Similarity 0.7409 NPC49196
Intermediate Similarity 0.7409 NPC249150
Intermediate Similarity 0.7409 NPC252338
Intermediate Similarity 0.7409 NPC195461
Intermediate Similarity 0.7409 NPC313985
Intermediate Similarity 0.7409 NPC81654
Intermediate Similarity 0.7406 NPC165495
Intermediate Similarity 0.7403 NPC474896
Intermediate Similarity 0.7397 NPC265576
Intermediate Similarity 0.7389 NPC72956
Intermediate Similarity 0.7381 NPC219336
Intermediate Similarity 0.7381 NPC213468
Intermediate Similarity 0.7376 NPC300183
Intermediate Similarity 0.7371 NPC253987
Intermediate Similarity 0.7371 NPC31097
Intermediate Similarity 0.7368 NPC250835
Intermediate Similarity 0.7368 NPC267885
Intermediate Similarity 0.7364 NPC184225
Intermediate Similarity 0.7364 NPC74413
Intermediate Similarity 0.7362 NPC33949
Intermediate Similarity 0.7359 NPC272174
Intermediate Similarity 0.7358 NPC153400
Intermediate Similarity 0.7356 NPC161861
Intermediate Similarity 0.7356 NPC314603
Intermediate Similarity 0.735 NPC472762
Intermediate Similarity 0.7349 NPC478006
Intermediate Similarity 0.7346 NPC469896
Intermediate Similarity 0.7342 NPC260900
Intermediate Similarity 0.7333 NPC41679
Intermediate Similarity 0.7333 NPC183662
Intermediate Similarity 0.7333 NPC59269
Intermediate Similarity 0.7333 NPC15573
Intermediate Similarity 0.7333 NPC217372
Intermediate Similarity 0.733 NPC160105
Intermediate Similarity 0.7328 NPC314882
Intermediate Similarity 0.7327 NPC47190
Intermediate Similarity 0.7326 NPC472845
Intermediate Similarity 0.7324 NPC472294
Intermediate Similarity 0.7321 NPC203468
Intermediate Similarity 0.7321 NPC110500
Intermediate Similarity 0.7321 NPC149155
Intermediate Similarity 0.7321 NPC469938
Intermediate Similarity 0.7318 NPC50503
Intermediate Similarity 0.7317 NPC14812
Intermediate Similarity 0.7313 NPC82370
Intermediate Similarity 0.7311 NPC70155
Intermediate Similarity 0.7308 NPC474196
Intermediate Similarity 0.7306 NPC471564
Intermediate Similarity 0.7306 NPC11445
Intermediate Similarity 0.729 NPC15102
Intermediate Similarity 0.7289 NPC323927
Intermediate Similarity 0.7284 NPC477109
Intermediate Similarity 0.7284 NPC477108
Intermediate Similarity 0.7284 NPC477107
Intermediate Similarity 0.7269 NPC175474
Intermediate Similarity 0.7265 NPC476817
Intermediate Similarity 0.7261 NPC471192
Intermediate Similarity 0.7261 NPC36405
Intermediate Similarity 0.726 NPC195239
Intermediate Similarity 0.726 NPC157828
Intermediate Similarity 0.7252 NPC470497
Intermediate Similarity 0.7249 NPC229348
Intermediate Similarity 0.7248 NPC472113
Intermediate Similarity 0.7244 NPC475288
Intermediate Similarity 0.7243 NPC201831
Intermediate Similarity 0.7243 NPC17487
Intermediate Similarity 0.724 NPC470499
Intermediate Similarity 0.724 NPC52557
Intermediate Similarity 0.7238 NPC323198
Intermediate Similarity 0.7235 NPC469501
Intermediate Similarity 0.7235 NPC472112
Intermediate Similarity 0.7235 NPC469470
Intermediate Similarity 0.7234 NPC235885
Intermediate Similarity 0.722 NPC28945
Intermediate Similarity 0.7218 NPC476493
Intermediate Similarity 0.7217 NPC313640
Intermediate Similarity 0.7212 NPC63751
Intermediate Similarity 0.721 NPC474195
Intermediate Similarity 0.7209 NPC478012
Intermediate Similarity 0.7209 NPC308931
Intermediate Similarity 0.7209 NPC99939
Intermediate Similarity 0.7209 NPC478011
Intermediate Similarity 0.7205 NPC263117
Intermediate Similarity 0.7205 NPC125181
Intermediate Similarity 0.7205 NPC475778
Intermediate Similarity 0.7205 NPC242872
Intermediate Similarity 0.7202 NPC472097
Intermediate Similarity 0.7198 NPC475736
Intermediate Similarity 0.7198 NPC174788
Intermediate Similarity 0.7196 NPC472108
Intermediate Similarity 0.7196 NPC139291
Intermediate Similarity 0.7196 NPC143533
Intermediate Similarity 0.7196 NPC19679
Intermediate Similarity 0.7195 NPC471891
Intermediate Similarity 0.7193 NPC234999
Intermediate Similarity 0.7186 NPC203614
Intermediate Similarity 0.7182 NPC289299
Intermediate Similarity 0.7182 NPC57994

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  611.31
ALogP  -1.9625
MLogP  4.21
XLogP  4.983
HDA  10
HBD  3
Rotatable Bonds  10
TPSA  121.7
RO5 Violation  0