NPASS drugs

Drug Information

Drug ID:	NPD6677
Drug Name:	adaprolol maleate-SME, Pharmos
Molecular Formula:	C26H39NO4
Canonical SMILES:	OC(COc1ccc(cc1)CC(=O)OCCC12CC3CC(C2)CC(C1)C3)CNC(C)C
Standard InCHI:	InChI=1S/C26H39NO4/c1-18(2)27-16-23(28)17-31-24-5-3-19(4-6-24)12-25(29)30-8-7-26-13-20-9-21(14-26)11-22(10-20)15-26/h3-6,18,20-23,27-28H,7-17H2,1-2H3
Standard InCHIKey:	IPGLIOFIFLXLKR-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6677

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	116
0.1-0.2	696
0.2-0.3	1759
0.3-0.4	5145
0.4-0.5	8549
0.5-0.6	5624
0.6-0.7	8870
0.7-0.8	129
0.8-0.85	2
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	0.8194	NPC320242
Intermediate Similarity	0.8158	NPC204546
Intermediate Similarity	0.7945	NPC136112
Intermediate Similarity	0.7945	NPC141739
Intermediate Similarity	0.7867	NPC247018
Intermediate Similarity	0.7867	NPC307123
Intermediate Similarity	0.7867	NPC97870
Intermediate Similarity	0.7866	NPC158900
Intermediate Similarity	0.7843	NPC318591
Intermediate Similarity	0.7843	NPC231163
Intermediate Similarity	0.7561	NPC56635
Intermediate Similarity	0.7516	NPC470392
Intermediate Similarity	0.7405	NPC265335
Intermediate Similarity	0.7396	NPC469479
Intermediate Similarity	0.7394	NPC118033
Intermediate Similarity	0.7349	NPC473773
Intermediate Similarity	0.7349	NPC475579
Intermediate Similarity	0.7349	NPC48671
Intermediate Similarity	0.7346	NPC132771
Intermediate Similarity	0.7312	NPC304110
Intermediate Similarity	0.7312	NPC27518
Intermediate Similarity	0.7289	NPC475311
Intermediate Similarity	0.7289	NPC473579
Intermediate Similarity	0.7289	NPC475454
Intermediate Similarity	0.7289	NPC473680
Intermediate Similarity	0.7284	NPC474599
Intermediate Similarity	0.7267	NPC474858
Intermediate Similarity	0.725	NPC66518
Intermediate Similarity	0.725	NPC79372
Intermediate Similarity	0.7246	NPC207675
Intermediate Similarity	0.7246	NPC212699
Intermediate Similarity	0.7237	NPC137416
Intermediate Similarity	0.7233	NPC241086
Intermediate Similarity	0.7233	NPC318984
Intermediate Similarity	0.7233	NPC328137
Intermediate Similarity	0.7233	NPC317741
Intermediate Similarity	0.7233	NPC318028
Intermediate Similarity	0.7233	NPC282087
Intermediate Similarity	0.7233	NPC259800
Intermediate Similarity	0.7219	NPC328267
Intermediate Similarity	0.7209	NPC186617
Intermediate Similarity	0.7209	NPC469505
Intermediate Similarity	0.7202	NPC105942
Intermediate Similarity	0.7202	NPC205392
Intermediate Similarity	0.7192	NPC51345
Intermediate Similarity	0.7186	NPC140133
Intermediate Similarity	0.7178	NPC471876
Intermediate Similarity	0.7178	NPC17760
Intermediate Similarity	0.7178	NPC313414
Intermediate Similarity	0.7178	NPC25491
Intermediate Similarity	0.7176	NPC7059
Intermediate Similarity	0.717	NPC249817
Intermediate Similarity	0.7169	NPC146388
Intermediate Similarity	0.7168	NPC473693
Intermediate Similarity	0.7168	NPC196091
Intermediate Similarity	0.7168	NPC471568
Intermediate Similarity	0.7162	NPC293424
Intermediate Similarity	0.7161	NPC241354
Intermediate Similarity	0.716	NPC184053
Intermediate Similarity	0.7151	NPC473562
Intermediate Similarity	0.7151	NPC79571
Intermediate Similarity	0.7143	NPC121615
Intermediate Similarity	0.7143	NPC294511
Intermediate Similarity	0.7135	NPC475780
Intermediate Similarity	0.7135	NPC329816
Intermediate Similarity	0.7125	NPC326860
Intermediate Similarity	0.7125	NPC197239
Intermediate Similarity	0.7125	NPC22676
Intermediate Similarity	0.7125	NPC216940
Intermediate Similarity	0.7125	NPC198621
Intermediate Similarity	0.7125	NPC475482
Intermediate Similarity	0.7119	NPC329969
Intermediate Similarity	0.7115	NPC475102
Intermediate Similarity	0.7115	NPC249425
Intermediate Similarity	0.7111	NPC315542
Intermediate Similarity	0.7108	NPC95990
Intermediate Similarity	0.7107	NPC477874
Intermediate Similarity	0.7107	NPC173569
Intermediate Similarity	0.7099	NPC155552
Intermediate Similarity	0.7099	NPC29599
Intermediate Similarity	0.7093	NPC8389
Intermediate Similarity	0.7091	NPC324081
Intermediate Similarity	0.7083	NPC119252
Intermediate Similarity	0.7081	NPC307883
Intermediate Similarity	0.7078	NPC474476
Intermediate Similarity	0.7073	NPC471028
Intermediate Similarity	0.7063	NPC170604
Intermediate Similarity	0.7063	NPC215109
Intermediate Similarity	0.7059	NPC89630
Intermediate Similarity	0.7055	NPC109241
Intermediate Similarity	0.7052	NPC473502
Intermediate Similarity	0.7048	NPC214239
Intermediate Similarity	0.7048	NPC286038
Intermediate Similarity	0.7044	NPC5310
Intermediate Similarity	0.7044	NPC68779
Intermediate Similarity	0.7044	NPC4982
Intermediate Similarity	0.7044	NPC300776
Intermediate Similarity	0.7044	NPC176814
Intermediate Similarity	0.7037	NPC323204
Intermediate Similarity	0.7037	NPC76312
Intermediate Similarity	0.7032	NPC223807
Intermediate Similarity	0.7032	NPC473993
Intermediate Similarity	0.703	NPC245974
Intermediate Similarity	0.703	NPC19862
Intermediate Similarity	0.703	NPC235195
Intermediate Similarity	0.703	NPC307205
Intermediate Similarity	0.7029	NPC89831
Intermediate Similarity	0.7024	NPC158635
Intermediate Similarity	0.7024	NPC103116
Intermediate Similarity	0.7024	NPC146014
Intermediate Similarity	0.7024	NPC229882
Intermediate Similarity	0.7019	NPC471068
Intermediate Similarity	0.7019	NPC471069
Intermediate Similarity	0.7019	NPC471152
Intermediate Similarity	0.7017	NPC299806
Intermediate Similarity	0.7013	NPC124776
Intermediate Similarity	0.7013	NPC280767
Intermediate Similarity	0.7012	NPC477873
Intermediate Similarity	0.7012	NPC469447
Intermediate Similarity	0.7012	NPC247298
Intermediate Similarity	0.7011	NPC35345
Intermediate Similarity	0.7011	NPC186228
Intermediate Similarity	0.7006	NPC45191
Intermediate Similarity	0.7006	NPC66991
Intermediate Similarity	0.7	NPC264976
Intermediate Similarity	0.7	NPC472804
Intermediate Similarity	0.7	NPC163036
Intermediate Similarity	0.7	NPC106606
Intermediate Similarity	0.7	NPC287757
Intermediate Similarity	0.7	NPC113295
Intermediate Similarity	0.7	NPC319320
Remote Similarity	0.6994	NPC100675
Remote Similarity	0.6994	NPC472801
Remote Similarity	0.6994	NPC138149
Remote Similarity	0.6993	NPC255253
Remote Similarity	0.6989	NPC310572
Remote Similarity	0.6987	NPC226661
Remote Similarity	0.6982	NPC261659
Remote Similarity	0.6978	NPC276120
Remote Similarity	0.6977	NPC165483
Remote Similarity	0.6977	NPC194499
Remote Similarity	0.6975	NPC248287
Remote Similarity	0.6975	NPC234548
Remote Similarity	0.6975	NPC132723
Remote Similarity	0.6975	NPC471070
Remote Similarity	0.6975	NPC76032
Remote Similarity	0.6975	NPC471071
Remote Similarity	0.6975	NPC212850
Remote Similarity	0.6975	NPC202260
Remote Similarity	0.6975	NPC189724
Remote Similarity	0.6975	NPC471072
Remote Similarity	0.6975	NPC83289
Remote Similarity	0.6971	NPC326278
Remote Similarity	0.6971	NPC329717
Remote Similarity	0.697	NPC473090
Remote Similarity	0.6966	NPC329992
Remote Similarity	0.6964	NPC253591
Remote Similarity	0.6964	NPC273358
Remote Similarity	0.6964	NPC298647
Remote Similarity	0.6962	NPC196979
Remote Similarity	0.6962	NPC258073
Remote Similarity	0.6962	NPC15083
Remote Similarity	0.6962	NPC470976
Remote Similarity	0.6962	NPC470977
Remote Similarity	0.6959	NPC476496
Remote Similarity	0.6959	NPC469888
Remote Similarity	0.6957	NPC474610
Remote Similarity	0.6957	NPC90431
Remote Similarity	0.6957	NPC283207
Remote Similarity	0.6957	NPC71638
Remote Similarity	0.6957	NPC64230
Remote Similarity	0.6954	NPC321133
Remote Similarity	0.6949	NPC200726
Remote Similarity	0.6949	NPC164608
Remote Similarity	0.6946	NPC71821
Remote Similarity	0.694	NPC94862
Remote Similarity	0.6939	NPC26524
Remote Similarity	0.6937	NPC471110
Remote Similarity	0.6937	NPC37065
Remote Similarity	0.6937	NPC213122
Remote Similarity	0.6937	NPC196708
Remote Similarity	0.6936	NPC63931
Remote Similarity	0.6933	NPC476191
Remote Similarity	0.6932	NPC327694
Remote Similarity	0.6932	NPC277618
Remote Similarity	0.6928	NPC53520
Remote Similarity	0.6928	NPC469683
Remote Similarity	0.6928	NPC169942
Remote Similarity	0.6928	NPC280717
Remote Similarity	0.6928	NPC271607
Remote Similarity	0.6923	NPC145527
Remote Similarity	0.6923	NPC228842
Remote Similarity	0.6923	NPC474305
Remote Similarity	0.6923	NPC470619
Remote Similarity	0.6923	NPC470618
Remote Similarity	0.6923	NPC107197
Remote Similarity	0.6923	NPC208785
Remote Similarity	0.6923	NPC138083
Remote Similarity	0.6923	NPC327962
Remote Similarity	0.6919	NPC478161

Drug Structure

NPD6677 OpenBabel08211710072D 33 36 0 0 1 0 0 0 0 0999 V2000 4.0497 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8597 1.8705 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8099 0.4676 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -4.2086 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 -3.7410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1613 5.7933 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 5.4963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8344 5.5345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 4.1203 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3860 4.5686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0890 4.5141 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4298 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6199 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0497 1.4029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -0.9352 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5458 5.0862 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.1272 5.5345 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8344 5.2417 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 2.4298 0.4676 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4298 -2.3381 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6789 3.8614 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.2398 1.8705 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6199 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 -2.8057 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8099 0.4676 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 2.8057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2398 -0.9352 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 18 1 0 0 0 0 3 5 1 0 0 0 0 3 19 2 0 0 0 0 4 6 2 0 0 0 0 4 19 1 0 0 0 0 5 24 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 8 30 1 0 0 0 0 9 20 1 0 0 0 0 9 21 1 0 0 0 0 10 20 1 0 0 0 0 10 22 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 20 1 0 0 0 0 13 26 1 0 0 0 0 14 21 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 15 26 1 0 0 0 0 16 23 1 0 0 0 0 16 27 1 0 0 0 0 17 23 1 0 0 0 0 17 31 1 0 0 0 0 18 27 1 0 0 0 0 23 28 1 0 0 0 0 24 31 1 0 0 0 0 25 29 2 0 0 0 0 25 30 1 0 0 0 0 27 32 1 0 0 0 0 28 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012793
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.29
ALogP	-0.9362
MLogP	3.77
XLogP	6.402
HDA	4
HBD	2
Rotatable Bonds	15
TPSA	67.79
RO5 Violation	2