NPASS drugs

Drug Information

Drug ID:	NPD2617
Drug Name:	Ro-40-1641
Molecular Formula:	C17H24ClNO3
Canonical SMILES:	CCOC(=O)CCc1cc(Cl)ccc1CCCCN=C(O)C
Standard InCHI:	InChI=1S/C17H24ClNO3/c1-3-22-17(21)10-8-15-12-16(18)9-7-14(15)6-4-5-11-19-13(2)20/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,19,20)
Standard InCHIKey:	HBKXVBZLEHZGEZ-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2617

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	69
0.1-0.2	614
0.2-0.3	1861
0.3-0.4	7798
0.4-0.5	17110
0.5-0.6	3075
0.6-0.7	350
0.7-0.8	12
0.8-0.85	1
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	0.8	NPC471318
Intermediate Similarity	0.7815	NPC313981
Intermediate Similarity	0.7521	NPC471310
Intermediate Similarity	0.7414	NPC12730
Intermediate Similarity	0.7395	NPC474559
Intermediate Similarity	0.7344	NPC80150
Intermediate Similarity	0.7323	NPC310467
Intermediate Similarity	0.7244	NPC169328
Intermediate Similarity	0.7083	NPC471317
Intermediate Similarity	0.7083	NPC164859
Intermediate Similarity	0.7077	NPC190663
Intermediate Similarity	0.7016	NPC158854
Intermediate Similarity	0.7007	NPC246913
Remote Similarity	0.6984	NPC474584
Remote Similarity	0.697	NPC160493
Remote Similarity	0.696	NPC319579
Remote Similarity	0.6953	NPC197470
Remote Similarity	0.6953	NPC188010
Remote Similarity	0.6947	NPC478016
Remote Similarity	0.6947	NPC478015
Remote Similarity	0.6947	NPC478014
Remote Similarity	0.6923	NPC237420
Remote Similarity	0.6923	NPC58674
Remote Similarity	0.6911	NPC327481
Remote Similarity	0.6911	NPC274089
Remote Similarity	0.6911	NPC191215
Remote Similarity	0.6847	NPC44830
Remote Similarity	0.6842	NPC325441
Remote Similarity	0.6815	NPC4974
Remote Similarity	0.6807	NPC226041
Remote Similarity	0.6807	NPC324569
Remote Similarity	0.6794	NPC314992
Remote Similarity	0.6791	NPC35996
Remote Similarity	0.6772	NPC329011
Remote Similarity	0.6752	NPC323164
Remote Similarity	0.675	NPC322598
Remote Similarity	0.6726	NPC294134
Remote Similarity	0.6724	NPC258627
Remote Similarity	0.6716	NPC169485
Remote Similarity	0.6716	NPC291027
Remote Similarity	0.6716	NPC213126
Remote Similarity	0.6716	NPC317474
Remote Similarity	0.6716	NPC84281
Remote Similarity	0.6696	NPC12429
Remote Similarity	0.6694	NPC221825
Remote Similarity	0.6691	NPC473247
Remote Similarity	0.6667	NPC10781
Remote Similarity	0.6667	NPC293628
Remote Similarity	0.6667	NPC245259
Remote Similarity	0.6667	NPC202613
Remote Similarity	0.6667	NPC122493
Remote Similarity	0.6641	NPC2265
Remote Similarity	0.664	NPC142326
Remote Similarity	0.664	NPC94751
Remote Similarity	0.6639	NPC128248
Remote Similarity	0.6639	NPC225079
Remote Similarity	0.6639	NPC136810
Remote Similarity	0.6639	NPC133809
Remote Similarity	0.6638	NPC9822
Remote Similarity	0.6638	NPC470877
Remote Similarity	0.6612	NPC271475
Remote Similarity	0.6609	NPC322387
Remote Similarity	0.6607	NPC323103
Remote Similarity	0.6589	NPC273814
Remote Similarity	0.6585	NPC318154
Remote Similarity	0.6581	NPC84288
Remote Similarity	0.6581	NPC70940
Remote Similarity	0.6581	NPC141139
Remote Similarity	0.6581	NPC159178
Remote Similarity	0.6581	NPC121872
Remote Similarity	0.6581	NPC78041
Remote Similarity	0.6581	NPC471307
Remote Similarity	0.6581	NPC74936
Remote Similarity	0.6581	NPC274455
Remote Similarity	0.6581	NPC209764
Remote Similarity	0.6581	NPC86670
Remote Similarity	0.6577	NPC127343
Remote Similarity	0.6569	NPC47667
Remote Similarity	0.6567	NPC45777
Remote Similarity	0.6567	NPC477061
Remote Similarity	0.656	NPC67043
Remote Similarity	0.6552	NPC329064
Remote Similarity	0.6549	NPC270507
Remote Similarity	0.6549	NPC288903
Remote Similarity	0.6547	NPC296712
Remote Similarity	0.6538	NPC276949
Remote Similarity	0.6538	NPC35850
Remote Similarity	0.6532	NPC291426
Remote Similarity	0.6528	NPC316906
Remote Similarity	0.6525	NPC86987
Remote Similarity	0.6504	NPC264728
Remote Similarity	0.65	NPC172925
Remote Similarity	0.6489	NPC33742
Remote Similarity	0.648	NPC19136
Remote Similarity	0.6479	NPC470392
Remote Similarity	0.6475	NPC210950
Remote Similarity	0.6475	NPC199738
Remote Similarity	0.646	NPC103387
Remote Similarity	0.6457	NPC21929
Remote Similarity	0.6446	NPC25565
Remote Similarity	0.6441	NPC172128
Remote Similarity	0.6439	NPC235421
Remote Similarity	0.6438	NPC469426
Remote Similarity	0.6438	NPC469427
Remote Similarity	0.6435	NPC475710
Remote Similarity	0.6429	NPC116057
Remote Similarity	0.6429	NPC121800
Remote Similarity	0.6423	NPC7435
Remote Similarity	0.6417	NPC471309
Remote Similarity	0.6408	NPC48909
Remote Similarity	0.6404	NPC285773
Remote Similarity	0.6393	NPC475439
Remote Similarity	0.6393	NPC473501
Remote Similarity	0.6383	NPC69496
Remote Similarity	0.6378	NPC45033
Remote Similarity	0.6377	NPC473938
Remote Similarity	0.6371	NPC469457
Remote Similarity	0.637	NPC319950
Remote Similarity	0.6364	NPC113099
Remote Similarity	0.6364	NPC303045
Remote Similarity	0.6364	NPC161972
Remote Similarity	0.6357	NPC476353
Remote Similarity	0.6356	NPC231591
Remote Similarity	0.635	NPC474862
Remote Similarity	0.6349	NPC88267
Remote Similarity	0.6349	NPC329282
Remote Similarity	0.6349	NPC113326
Remote Similarity	0.6349	NPC224610
Remote Similarity	0.6349	NPC194390
Remote Similarity	0.6343	NPC45794
Remote Similarity	0.6341	NPC120393
Remote Similarity	0.6339	NPC170484
Remote Similarity	0.6338	NPC183722
Remote Similarity	0.6331	NPC474847
Remote Similarity	0.6327	NPC269398
Remote Similarity	0.6327	NPC263493
Remote Similarity	0.6325	NPC471638
Remote Similarity	0.6324	NPC476183
Remote Similarity	0.6319	NPC227778
Remote Similarity	0.6319	NPC313352
Remote Similarity	0.6312	NPC472413
Remote Similarity	0.6311	NPC469893
Remote Similarity	0.6308	NPC323007
Remote Similarity	0.6303	NPC316108
Remote Similarity	0.6299	NPC476198
Remote Similarity	0.6299	NPC471186
Remote Similarity	0.6293	NPC95965
Remote Similarity	0.6288	NPC307651
Remote Similarity	0.6288	NPC153053
Remote Similarity	0.6286	NPC477937
Remote Similarity	0.6286	NPC65310
Remote Similarity	0.6284	NPC161069
Remote Similarity	0.6284	NPC139326
Remote Similarity	0.6279	NPC17417
Remote Similarity	0.6279	NPC182549
Remote Similarity	0.6279	NPC114741
Remote Similarity	0.6279	NPC10251
Remote Similarity	0.6277	NPC476281
Remote Similarity	0.6277	NPC476184
Remote Similarity	0.6275	NPC470274
Remote Similarity	0.6268	NPC478147
Remote Similarity	0.626	NPC469890
Remote Similarity	0.626	NPC270699
Remote Similarity	0.626	NPC469892
Remote Similarity	0.626	NPC469891
Remote Similarity	0.626	NPC311242
Remote Similarity	0.626	NPC477767
Remote Similarity	0.626	NPC82899
Remote Similarity	0.626	NPC321852
Remote Similarity	0.625	NPC141607
Remote Similarity	0.625	NPC226438
Remote Similarity	0.625	NPC317645
Remote Similarity	0.625	NPC245836
Remote Similarity	0.625	NPC187725
Remote Similarity	0.625	NPC233910
Remote Similarity	0.625	NPC244933
Remote Similarity	0.625	NPC85560
Remote Similarity	0.625	NPC329705
Remote Similarity	0.625	NPC474111
Remote Similarity	0.625	NPC202015
Remote Similarity	0.6242	NPC476978
Remote Similarity	0.6241	NPC221275
Remote Similarity	0.6241	NPC217111
Remote Similarity	0.624	NPC469481
Remote Similarity	0.624	NPC94487
Remote Similarity	0.6235	NPC151030
Remote Similarity	0.6235	NPC269383
Remote Similarity	0.6232	NPC142577
Remote Similarity	0.6231	NPC196246
Remote Similarity	0.6231	NPC214067
Remote Similarity	0.6231	NPC251854
Remote Similarity	0.6231	NPC216122
Remote Similarity	0.6231	NPC93084
Remote Similarity	0.622	NPC324786
Remote Similarity	0.6216	NPC239770
Remote Similarity	0.621	NPC229242
Remote Similarity	0.6207	NPC90693
Remote Similarity	0.6207	NPC64897
Remote Similarity	0.6207	NPC267704
Remote Similarity	0.6202	NPC56493

Drug Structure

NPD2617 OpenBabel08211702172D 23 23 0 0 0 0 0 0 0 0999 V2000 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 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 -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 -1.7321 -1.0000 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 -0.0000 -4.0000 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 -0.8660 -5.5000 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 -0.0000 -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 1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -4.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -6.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -7.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 11 1 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 9 16 2 0 0 0 0 10 17 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 19 2 3 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 16 18 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013585
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	325.14
ALogP	0.3052
MLogP	2.78
XLogP	4.326
HDA	4
HBD	1
Rotatable Bonds	14
TPSA	58.89
RO5 Violation	0