NPASS drugs

Drug Information

Drug ID:	NPD4255
Drug Name:	Talinolol
Molecular Formula:	C20H33N3O3
Canonical SMILES:	OC(CNC(C)(C)C)COc1ccc(cc1)NC(=NC1CCCCC1)O
Standard InCHI:	InChI=1S/C20H33N3O3/c1-20(2,3)21-13-17(24)14-26-18-11-9-16(10-12-18)23-19(25)22-15-7-5-4-6-8-15/h9-12,15,17,21,24H,4-8,13-14H2,1-3H3,(H2,22,23,25)
Standard InCHIKey:	MXFWWQICDIZSOA-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4255

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	171
0.1-0.2	2033
0.2-0.3	9932
0.3-0.4	4098
0.4-0.5	11437
0.5-0.6	3019
0.6-0.7	193
0.7-0.8	7
0.8-0.85	0
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	0.7561	NPC315257
Intermediate Similarity	0.7208	NPC471306
Intermediate Similarity	0.7208	NPC471321
Intermediate Similarity	0.7055	NPC264782
Intermediate Similarity	0.7013	NPC136112
Intermediate Similarity	0.7013	NPC320242
Intermediate Similarity	0.7013	NPC141739
Remote Similarity	0.6993	NPC315632
Remote Similarity	0.6962	NPC307123
Remote Similarity	0.6962	NPC247018
Remote Similarity	0.6962	NPC97870
Remote Similarity	0.6951	NPC260601
Remote Similarity	0.6852	NPC318591
Remote Similarity	0.6852	NPC231163
Remote Similarity	0.6835	NPC473987
Remote Similarity	0.6829	NPC476462
Remote Similarity	0.6825	NPC314948
Remote Similarity	0.6766	NPC473769
Remote Similarity	0.6743	NPC292143
Remote Similarity	0.6743	NPC139506
Remote Similarity	0.6742	NPC85482
Remote Similarity	0.6737	NPC478049
Remote Similarity	0.6685	NPC220560
Remote Similarity	0.6647	NPC112766
Remote Similarity	0.6646	NPC476475
Remote Similarity	0.663	NPC290069
Remote Similarity	0.661	NPC70172
Remote Similarity	0.6587	NPC168750
Remote Similarity	0.6566	NPC212850
Remote Similarity	0.6566	NPC189724
Remote Similarity	0.6566	NPC83289
Remote Similarity	0.6527	NPC204546
Remote Similarity	0.6514	NPC70549
Remote Similarity	0.6513	NPC214368
Remote Similarity	0.651	NPC226914
Remote Similarity	0.6497	NPC230942
Remote Similarity	0.6497	NPC315498
Remote Similarity	0.6474	NPC13397
Remote Similarity	0.6452	NPC469831
Remote Similarity	0.6447	NPC473460
Remote Similarity	0.6442	NPC274732
Remote Similarity	0.6441	NPC19023
Remote Similarity	0.6433	NPC245974
Remote Similarity	0.6424	NPC237227
Remote Similarity	0.6421	NPC474059
Remote Similarity	0.6412	NPC247298
Remote Similarity	0.6402	NPC297584
Remote Similarity	0.6384	NPC160931
Remote Similarity	0.6384	NPC37205
Remote Similarity	0.6374	NPC310894
Remote Similarity	0.637	NPC474430
Remote Similarity	0.6369	NPC168861
Remote Similarity	0.6368	NPC477160
Remote Similarity	0.6364	NPC233926
Remote Similarity	0.6352	NPC328267
Remote Similarity	0.635	NPC478075
Remote Similarity	0.6341	NPC208022
Remote Similarity	0.6341	NPC471953
Remote Similarity	0.6316	NPC473874
Remote Similarity	0.6313	NPC311357
Remote Similarity	0.6309	NPC76327
Remote Similarity	0.6291	NPC95977
Remote Similarity	0.629	NPC316161
Remote Similarity	0.6289	NPC198401
Remote Similarity	0.6272	NPC314113
Remote Similarity	0.6271	NPC10730
Remote Similarity	0.6271	NPC2295
Remote Similarity	0.6271	NPC477564
Remote Similarity	0.6271	NPC10875
Remote Similarity	0.627	NPC473432
Remote Similarity	0.6263	NPC262725
Remote Similarity	0.625	NPC76213
Remote Similarity	0.625	NPC277669
Remote Similarity	0.6244	NPC471080
Remote Similarity	0.6244	NPC469592
Remote Similarity	0.6243	NPC469829
Remote Similarity	0.623	NPC469830
Remote Similarity	0.6229	NPC60538
Remote Similarity	0.6229	NPC207824
Remote Similarity	0.6223	NPC118776
Remote Similarity	0.6222	NPC85651
Remote Similarity	0.6218	NPC323948
Remote Similarity	0.6218	NPC475411
Remote Similarity	0.6213	NPC47986
Remote Similarity	0.6209	NPC471652
Remote Similarity	0.6205	NPC243626
Remote Similarity	0.6205	NPC230313
Remote Similarity	0.6203	NPC263835
Remote Similarity	0.6198	NPC110741
Remote Similarity	0.6198	NPC477186
Remote Similarity	0.6196	NPC471648
Remote Similarity	0.6193	NPC47672
Remote Similarity	0.6184	NPC288349
Remote Similarity	0.6183	NPC475215
Remote Similarity	0.6183	NPC108434
Remote Similarity	0.6182	NPC476687
Remote Similarity	0.6182	NPC476689
Remote Similarity	0.6182	NPC476685
Remote Similarity	0.617	NPC70092
Remote Similarity	0.6169	NPC473422
Remote Similarity	0.6169	NPC26524
Remote Similarity	0.6167	NPC93653
Remote Similarity	0.6162	NPC73280
Remote Similarity	0.6154	NPC307963
Remote Similarity	0.6154	NPC253429
Remote Similarity	0.6149	NPC217277
Remote Similarity	0.6147	NPC17160
Remote Similarity	0.6147	NPC313720
Remote Similarity	0.6139	NPC256369
Remote Similarity	0.6138	NPC161887
Remote Similarity	0.6138	NPC219963
Remote Similarity	0.6133	NPC72291
Remote Similarity	0.6133	NPC177404
Remote Similarity	0.6133	NPC57105
Remote Similarity	0.6131	NPC25897
Remote Similarity	0.6127	NPC469589
Remote Similarity	0.6127	NPC294249
Remote Similarity	0.6124	NPC203424
Remote Similarity	0.6124	NPC206372
Remote Similarity	0.6124	NPC469594
Remote Similarity	0.6122	NPC70201
Remote Similarity	0.612	NPC293871
Remote Similarity	0.612	NPC124433
Remote Similarity	0.612	NPC475393
Remote Similarity	0.6118	NPC36434
Remote Similarity	0.6118	NPC204156
Remote Similarity	0.6117	NPC127996
Remote Similarity	0.6108	NPC258773
Remote Similarity	0.6105	NPC314659
Remote Similarity	0.6103	NPC79213
Remote Similarity	0.6101	NPC289330
Remote Similarity	0.6101	NPC17388
Remote Similarity	0.6101	NPC53596
Remote Similarity	0.6101	NPC471308
Remote Similarity	0.6101	NPC160120
Remote Similarity	0.6101	NPC41801
Remote Similarity	0.6098	NPC172403
Remote Similarity	0.6096	NPC313918
Remote Similarity	0.6091	NPC251090
Remote Similarity	0.6089	NPC264166
Remote Similarity	0.6089	NPC329708
Remote Similarity	0.6089	NPC274291
Remote Similarity	0.6089	NPC165349
Remote Similarity	0.6089	NPC14339
Remote Similarity	0.6089	NPC118832
Remote Similarity	0.6089	NPC47059
Remote Similarity	0.6087	NPC471314
Remote Similarity	0.6087	NPC471315
Remote Similarity	0.6087	NPC266931
Remote Similarity	0.6082	NPC298821
Remote Similarity	0.608	NPC76412
Remote Similarity	0.6077	NPC285635
Remote Similarity	0.6077	NPC231862
Remote Similarity	0.6077	NPC306366
Remote Similarity	0.6071	NPC79293
Remote Similarity	0.6071	NPC279401
Remote Similarity	0.6066	NPC24954
Remote Similarity	0.6066	NPC204179
Remote Similarity	0.6066	NPC254700
Remote Similarity	0.6064	NPC283152
Remote Similarity	0.6061	NPC472191
Remote Similarity	0.6059	NPC214988
Remote Similarity	0.6059	NPC472111
Remote Similarity	0.6056	NPC469428
Remote Similarity	0.6053	NPC197335
Remote Similarity	0.6053	NPC288305
Remote Similarity	0.605	NPC127178
Remote Similarity	0.6049	NPC471561
Remote Similarity	0.6049	NPC475133
Remote Similarity	0.6048	NPC208757
Remote Similarity	0.6047	NPC123761
Remote Similarity	0.6045	NPC314702
Remote Similarity	0.6036	NPC209195
Remote Similarity	0.6036	NPC13826
Remote Similarity	0.6034	NPC136951
Remote Similarity	0.6034	NPC161155
Remote Similarity	0.6034	NPC97004
Remote Similarity	0.6033	NPC314861
Remote Similarity	0.6026	NPC41594
Remote Similarity	0.6022	NPC301163
Remote Similarity	0.6021	NPC176127
Remote Similarity	0.6019	NPC288110
Remote Similarity	0.6013	NPC255721
Remote Similarity	0.6012	NPC95733
Remote Similarity	0.6012	NPC62101
Remote Similarity	0.6012	NPC160692
Remote Similarity	0.6011	NPC194724
Remote Similarity	0.6011	NPC158900
Remote Similarity	0.6011	NPC274026
Remote Similarity	0.601	NPC33902
Remote Similarity	0.601	NPC276674
Remote Similarity	0.6009	NPC148124
Remote Similarity	0.6	NPC97282
Remote Similarity	0.6	NPC4138
Remote Similarity	0.6	NPC156311
Remote Similarity	0.6	NPC9373
Remote Similarity	0.6	NPC121275
Remote Similarity	0.6	NPC76748
Remote Similarity	0.6	NPC284183
Remote Similarity	0.6	NPC308392

Drug Structure

NPD4255 OpenBabel08211704332D 30 31 0 0 1 0 0 0 0 0999 V2000 -4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8301 2.3660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 15 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 18 2 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 26 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 18 26 1 0 0 0 0 19 22 2 3 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 24 29 1 0 0 0 0 25 30 1 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	363.25
ALogP	-1.7054
MLogP	3
XLogP	4.054
HDA	5
HBD	4
Rotatable Bonds	14
TPSA	86.11
RO5 Violation	0