Drug Information

Drug ID:  NPD7038
Drug Name:  Bitolterol Mesylate
Molecular Formula:  C28H31NO5.CH4O3S
Canonical SMILES:  CS(=O)(=O)O.Cc1ccc(cc1)C(=O)Oc1cc(ccc1OC(=O)c1ccc(cc1)C)C(CNC(C)(C)C)O
Standard InCHI:  InChI=1S/C28H31NO5.CH4O3S/c1-18-6-10-20(11-7-18)26(31)33-24-15-14-22(23(30)17-29-28(3,4)5)16-25(24)34-27(32)21-12-8-19(2)9-13-21;1-5(2,3)4/h6-16,23,29-30H,17H2,1-5H3;1H3,(H,2,3,4)
Standard InCHIKey:  HODFCFXCOMKRCG-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD7038

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 0.8129 NPC158900
Intermediate Similarity 0.8024 NPC182119
Intermediate Similarity 0.8 NPC473090
Intermediate Similarity 0.7901 NPC473562
Intermediate Similarity 0.7892 NPC17760
Intermediate Similarity 0.7889 NPC329816
Intermediate Similarity 0.7886 NPC35345
Intermediate Similarity 0.787 NPC476394
Intermediate Similarity 0.787 NPC98809
Intermediate Similarity 0.7865 NPC227683
Intermediate Similarity 0.7841 NPC474858
Intermediate Similarity 0.7811 NPC472969
Intermediate Similarity 0.7778 NPC83019
Intermediate Similarity 0.7765 NPC111785
Intermediate Similarity 0.7746 NPC469888
Intermediate Similarity 0.7725 NPC204580
Intermediate Similarity 0.7722 NPC329992
Intermediate Similarity 0.7719 NPC473091
Intermediate Similarity 0.7679 NPC160378
Intermediate Similarity 0.7674 NPC243891
Intermediate Similarity 0.766 NPC94499
Intermediate Similarity 0.764 NPC249070
Intermediate Similarity 0.7634 NPC162694
Intermediate Similarity 0.763 NPC36130
Intermediate Similarity 0.763 NPC134905
Intermediate Similarity 0.763 NPC267091
Intermediate Similarity 0.763 NPC75695
Intermediate Similarity 0.7627 NPC476373
Intermediate Similarity 0.7614 NPC133984
Intermediate Similarity 0.7605 NPC326065
Intermediate Similarity 0.76 NPC10205
Intermediate Similarity 0.7588 NPC9370
Intermediate Similarity 0.7588 NPC287495
Intermediate Similarity 0.7586 NPC137813
Intermediate Similarity 0.7586 NPC474656
Intermediate Similarity 0.7572 NPC300329
Intermediate Similarity 0.7557 NPC471405
Intermediate Similarity 0.7545 NPC66518
Intermediate Similarity 0.7543 NPC327032
Intermediate Similarity 0.7543 NPC191046
Intermediate Similarity 0.7543 NPC194095
Intermediate Similarity 0.7542 NPC329717
Intermediate Similarity 0.7542 NPC476372
Intermediate Similarity 0.7542 NPC476371
Intermediate Similarity 0.7541 NPC35680
Intermediate Similarity 0.7539 NPC144314
Intermediate Similarity 0.753 NPC126206
Intermediate Similarity 0.7528 NPC24164
Intermediate Similarity 0.7528 NPC53889
Intermediate Similarity 0.7527 NPC476279
Intermediate Similarity 0.7526 NPC469816
Intermediate Similarity 0.7526 NPC469815
Intermediate Similarity 0.7514 NPC26353
Intermediate Similarity 0.7514 NPC259576
Intermediate Similarity 0.7514 NPC221091
Intermediate Similarity 0.7513 NPC242728
Intermediate Similarity 0.75 NPC50548
Intermediate Similarity 0.75 NPC141440
Intermediate Similarity 0.7487 NPC149962
Intermediate Similarity 0.7487 NPC33256
Intermediate Similarity 0.7486 NPC469889
Intermediate Similarity 0.7486 NPC157898
Intermediate Similarity 0.7486 NPC216916
Intermediate Similarity 0.7473 NPC254053
Intermediate Similarity 0.7473 NPC235194
Intermediate Similarity 0.7472 NPC87317
Intermediate Similarity 0.747 NPC471664
Intermediate Similarity 0.747 NPC471665
Intermediate Similarity 0.7462 NPC11708
Intermediate Similarity 0.7459 NPC142614
Intermediate Similarity 0.7457 NPC478189
Intermediate Similarity 0.7444 NPC285108
Intermediate Similarity 0.7444 NPC33298
Intermediate Similarity 0.7442 NPC471032
Intermediate Similarity 0.7442 NPC470935
Intermediate Similarity 0.744 NPC288452
Intermediate Similarity 0.744 NPC289690
Intermediate Similarity 0.7433 NPC475566
Intermediate Similarity 0.743 NPC239966
Intermediate Similarity 0.743 NPC203020
Intermediate Similarity 0.7427 NPC469683
Intermediate Similarity 0.7427 NPC274960
Intermediate Similarity 0.7427 NPC473909
Intermediate Similarity 0.7427 NPC143120
Intermediate Similarity 0.7418 NPC164608
Intermediate Similarity 0.7416 NPC68324
Intermediate Similarity 0.7416 NPC156818
Intermediate Similarity 0.7416 NPC114179
Intermediate Similarity 0.7416 NPC160512
Intermediate Similarity 0.7416 NPC38779
Intermediate Similarity 0.7416 NPC143328
Intermediate Similarity 0.7416 NPC108456
Intermediate Similarity 0.7416 NPC289322
Intermediate Similarity 0.7414 NPC261322
Intermediate Similarity 0.7411 NPC314946
Intermediate Similarity 0.7403 NPC150879
Intermediate Similarity 0.7403 NPC45943
Intermediate Similarity 0.7401 NPC145425
Intermediate Similarity 0.7396 NPC125924
Intermediate Similarity 0.7394 NPC18306
Intermediate Similarity 0.7391 NPC52598
Intermediate Similarity 0.7387 NPC46990
Intermediate Similarity 0.7384 NPC115144
Intermediate Similarity 0.7384 NPC277857
Intermediate Similarity 0.7384 NPC287275
Intermediate Similarity 0.738 NPC138083
Intermediate Similarity 0.7374 NPC160780
Intermediate Similarity 0.7374 NPC289811
Intermediate Similarity 0.7374 NPC328122
Intermediate Similarity 0.7371 NPC123859
Intermediate Similarity 0.7368 NPC469615
Intermediate Similarity 0.736 NPC291948
Intermediate Similarity 0.736 NPC300845
Intermediate Similarity 0.736 NPC104983
Intermediate Similarity 0.736 NPC250436
Intermediate Similarity 0.736 NPC318432
Intermediate Similarity 0.736 NPC329640
Intermediate Similarity 0.736 NPC88803
Intermediate Similarity 0.7354 NPC329790
Intermediate Similarity 0.7351 NPC241704
Intermediate Similarity 0.7351 NPC32064
Intermediate Similarity 0.7349 NPC135127
Intermediate Similarity 0.7345 NPC160931
Intermediate Similarity 0.7345 NPC37205
Intermediate Similarity 0.7341 NPC153644
Intermediate Similarity 0.734 NPC276120
Intermediate Similarity 0.7337 NPC204546
Intermediate Similarity 0.7333 NPC289346
Intermediate Similarity 0.733 NPC476434
Intermediate Similarity 0.7323 NPC476500
Intermediate Similarity 0.732 NPC70290
Intermediate Similarity 0.732 NPC73020
Intermediate Similarity 0.732 NPC124302
Intermediate Similarity 0.732 NPC46744
Intermediate Similarity 0.732 NPC14622
Intermediate Similarity 0.732 NPC215098
Intermediate Similarity 0.7318 NPC183851
Intermediate Similarity 0.7318 NPC63454
Intermediate Similarity 0.7318 NPC472860
Intermediate Similarity 0.7318 NPC296044
Intermediate Similarity 0.7318 NPC1913
Intermediate Similarity 0.7318 NPC226759
Intermediate Similarity 0.7318 NPC167098
Intermediate Similarity 0.7317 NPC285776
Intermediate Similarity 0.7317 NPC329595
Intermediate Similarity 0.7317 NPC326599
Intermediate Similarity 0.7316 NPC64140
Intermediate Similarity 0.7316 NPC29531
Intermediate Similarity 0.7316 NPC174122
Intermediate Similarity 0.7316 NPC469437
Intermediate Similarity 0.7314 NPC474305
Intermediate Similarity 0.7312 NPC309692
Intermediate Similarity 0.7308 NPC121290
Intermediate Similarity 0.7308 NPC100425
Intermediate Similarity 0.7303 NPC222185
Intermediate Similarity 0.7299 NPC294972
Intermediate Similarity 0.7299 NPC139839
Intermediate Similarity 0.7296 NPC316164
Intermediate Similarity 0.7294 NPC908
Intermediate Similarity 0.7294 NPC138438
Intermediate Similarity 0.7293 NPC311803
Intermediate Similarity 0.7293 NPC25389
Intermediate Similarity 0.7293 NPC169743
Intermediate Similarity 0.7293 NPC472859
Intermediate Similarity 0.7288 NPC476154
Intermediate Similarity 0.7288 NPC199773
Intermediate Similarity 0.7286 NPC257266
Intermediate Similarity 0.7286 NPC157958
Intermediate Similarity 0.7283 NPC473818
Intermediate Similarity 0.7283 NPC30890
Intermediate Similarity 0.7278 NPC476410
Intermediate Similarity 0.7278 NPC172202
Intermediate Similarity 0.7278 NPC284127
Intermediate Similarity 0.7278 NPC287458
Intermediate Similarity 0.7273 NPC32154
Intermediate Similarity 0.7273 NPC164527
Intermediate Similarity 0.7273 NPC193377
Intermediate Similarity 0.7273 NPC475890
Intermediate Similarity 0.7273 NPC225129
Intermediate Similarity 0.7273 NPC213382
Intermediate Similarity 0.7273 NPC114124
Intermediate Similarity 0.7263 NPC470896
Intermediate Similarity 0.7263 NPC109765
Intermediate Similarity 0.7263 NPC234069
Intermediate Similarity 0.7263 NPC59028
Intermediate Similarity 0.7263 NPC92191
Intermediate Similarity 0.7263 NPC473275
Intermediate Similarity 0.7262 NPC77955
Intermediate Similarity 0.7259 NPC286135
Intermediate Similarity 0.7258 NPC312006
Intermediate Similarity 0.7258 NPC247964
Intermediate Similarity 0.7258 NPC471921
Intermediate Similarity 0.7258 NPC129930
Intermediate Similarity 0.7258 NPC292712
Intermediate Similarity 0.7258 NPC20114
Intermediate Similarity 0.7258 NPC474075
Intermediate Similarity 0.7258 NPC471920
Intermediate Similarity 0.7258 NPC471922
Intermediate Similarity 0.7258 NPC114550
Intermediate Similarity 0.7257 NPC107636

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  461.22
ALogP  1.2159
MLogP  3.88
XLogP  8.419
HDA  4
HBD  2
Rotatable Bonds  16
TPSA  84.86
RO5 Violation  1