NPASS drugs

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.

Range	Similarity Score Range
0-0.1	172
0.1-0.2	855
0.2-0.3	2491
0.3-0.4	7252
0.4-0.5	5615
0.5-0.6	4174
0.6-0.7	9455
0.7-0.8	873
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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

NPD7038 OpenBabel08211711352D 42 43 0 0 1 0 0 0 0 0999 V2000 11.0263 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8923 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.6340 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -7.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8301 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1603 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0263 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2942 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9641 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -2.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.6962 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0981 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6962 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5622 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -8.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -9.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3660 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -8.1340 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 19 1 0 0 0 0 3 28 1 0 0 0 0 4 28 1 0 0 0 0 5 28 1 0 0 0 0 6 10 1 0 0 0 0 6 18 2 0 0 0 0 7 11 2 0 0 0 0 7 18 1 0 0 0 0 8 12 1 0 0 0 0 8 19 2 0 0 0 0 9 13 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 21 2 0 0 0 0 13 21 1 0 0 0 0 14 15 2 0 0 0 0 14 22 1 0 0 0 0 15 24 1 0 0 0 0 16 22 2 0 0 0 0 16 25 1 0 0 0 0 17 23 1 0 0 0 0 17 29 1 0 0 0 0 20 26 1 0 0 0 0 21 27 1 0 0 0 0 22 23 1 0 0 0 0 23 30 1 0 0 0 0 24 25 2 0 0 0 0 24 33 1 0 0 0 0 25 34 1 0 0 0 0 26 31 2 0 0 0 0 26 33 1 0 0 0 0 27 32 2 0 0 0 0 27 34 1 0 0 0 0 28 29 1 0 0 0 0 29 40 1 0 0 0 0 30 41 1 0 0 0 0 35 39 1 0 0 0 0 36 39 1 0 0 0 0 36 42 1 0 0 0 0 37 39 2 0 0 0 0 38 39 2 0 0 0 0 M END $$$$

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