NPASS drugs

Drug Information

Drug ID:	NPD6065
Drug Name:
Molecular Formula:	C24H33NO3
Canonical SMILES:	CCN(CCOC(=O)C(Cc1cccc2c1cccc2)CC1CCCO1)CC
Standard InCHI:	InChI=1S/C24H33NO3/c1-3-25(4-2)14-16-28-24(26)21(18-22-12-8-15-27-22)17-20-11-7-10-19-9-5-6-13-23(19)20/h5-7,9-11,13,21-22H,3-4,8,12,14-18H2,1-2H3
Standard InCHIKey:	KBAFPSLPKGSANY-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6065

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	84
0.1-0.2	515
0.2-0.3	1269
0.3-0.4	3749
0.4-0.5	15227
0.5-0.6	9029
0.6-0.7	966
0.7-0.8	51
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	0.7611	NPC226041
Intermediate Similarity	0.7545	NPC84288
Intermediate Similarity	0.7542	NPC329705
Intermediate Similarity	0.7542	NPC474111
Intermediate Similarity	0.7478	NPC221825
Intermediate Similarity	0.7424	NPC69496
Intermediate Similarity	0.7422	NPC291027
Intermediate Similarity	0.7422	NPC213126
Intermediate Similarity	0.7422	NPC169485
Intermediate Similarity	0.7422	NPC317474
Intermediate Similarity	0.7422	NPC84281
Intermediate Similarity	0.7419	NPC9274
Intermediate Similarity	0.7405	NPC71933
Intermediate Similarity	0.7405	NPC89923
Intermediate Similarity	0.7405	NPC239990
Intermediate Similarity	0.7405	NPC105114
Intermediate Similarity	0.7405	NPC152850
Intermediate Similarity	0.7388	NPC245836
Intermediate Similarity	0.7388	NPC233910
Intermediate Similarity	0.7355	NPC158854
Intermediate Similarity	0.7333	NPC21929
Intermediate Similarity	0.7328	NPC136453
Intermediate Similarity	0.7265	NPC225079
Intermediate Similarity	0.7252	NPC474847
Intermediate Similarity	0.7248	NPC475710
Intermediate Similarity	0.7239	NPC157311
Intermediate Similarity	0.7227	NPC19136
Intermediate Similarity	0.7188	NPC202015
Intermediate Similarity	0.7185	NPC246913
Intermediate Similarity	0.7185	NPC8761
Intermediate Similarity	0.7185	NPC44805
Intermediate Similarity	0.7177	NPC469547
Intermediate Similarity	0.7143	NPC231591
Intermediate Similarity	0.7143	NPC9822
Intermediate Similarity	0.7143	NPC161069
Intermediate Similarity	0.713	NPC172925
Intermediate Similarity	0.712	NPC307651
Intermediate Similarity	0.7119	NPC136810
Intermediate Similarity	0.7119	NPC133809
Intermediate Similarity	0.7119	NPC128248
Intermediate Similarity	0.7119	NPC316797
Intermediate Similarity	0.7109	NPC310467
Intermediate Similarity	0.7107	NPC94751
Intermediate Similarity	0.7107	NPC142326
Intermediate Similarity	0.7094	NPC322598
Intermediate Similarity	0.7045	NPC318067
Intermediate Similarity	0.7034	NPC7435
Intermediate Similarity	0.7031	NPC45794
Intermediate Similarity	0.7031	NPC169328
Intermediate Similarity	0.7	NPC80150
Intermediate Similarity	0.7	NPC190663
Remote Similarity	0.6978	NPC478140
Remote Similarity	0.6975	NPC264728
Remote Similarity	0.697	NPC108286
Remote Similarity	0.696	NPC280789
Remote Similarity	0.6953	NPC242764
Remote Similarity	0.6953	NPC105141
Remote Similarity	0.6944	NPC138775
Remote Similarity	0.6923	NPC209509
Remote Similarity	0.6917	NPC474112
Remote Similarity	0.6906	NPC474855
Remote Similarity	0.6906	NPC476102
Remote Similarity	0.6906	NPC475318
Remote Similarity	0.6906	NPC151706
Remote Similarity	0.6906	NPC273907
Remote Similarity	0.6906	NPC90194
Remote Similarity	0.6906	NPC474787
Remote Similarity	0.6906	NPC49577
Remote Similarity	0.6906	NPC474811
Remote Similarity	0.6906	NPC293377
Remote Similarity	0.6906	NPC260045
Remote Similarity	0.6906	NPC76785
Remote Similarity	0.6906	NPC475598
Remote Similarity	0.6906	NPC9687
Remote Similarity	0.6906	NPC118099
Remote Similarity	0.6906	NPC79465
Remote Similarity	0.6899	NPC152812
Remote Similarity	0.6899	NPC61651
Remote Similarity	0.6894	NPC160493
Remote Similarity	0.6891	NPC476042
Remote Similarity	0.6885	NPC471186
Remote Similarity	0.6884	NPC313663
Remote Similarity	0.6866	NPC47667
Remote Similarity	0.686	NPC329556
Remote Similarity	0.6855	NPC265407
Remote Similarity	0.6855	NPC83628
Remote Similarity	0.6846	NPC254233
Remote Similarity	0.6831	NPC269398
Remote Similarity	0.6831	NPC263493
Remote Similarity	0.6829	NPC85560
Remote Similarity	0.6829	NPC244933
Remote Similarity	0.6825	NPC82899
Remote Similarity	0.6825	NPC270699
Remote Similarity	0.6815	NPC470816
Remote Similarity	0.6815	NPC470818
Remote Similarity	0.6815	NPC100402
Remote Similarity	0.6815	NPC9180
Remote Similarity	0.6815	NPC65310
Remote Similarity	0.6807	NPC120393
Remote Similarity	0.6807	NPC271475
Remote Similarity	0.6797	NPC473869
Remote Similarity	0.6797	NPC221275
Remote Similarity	0.6797	NPC217111
Remote Similarity	0.6791	NPC328107
Remote Similarity	0.6791	NPC469742
Remote Similarity	0.6786	NPC294134
Remote Similarity	0.6783	NPC57976
Remote Similarity	0.6781	NPC473541
Remote Similarity	0.6772	NPC128368
Remote Similarity	0.6769	NPC325295
Remote Similarity	0.6769	NPC76308
Remote Similarity	0.6767	NPC26285
Remote Similarity	0.6763	NPC475493
Remote Similarity	0.6757	NPC470274
Remote Similarity	0.6757	NPC270507
Remote Similarity	0.6748	NPC474307
Remote Similarity	0.6746	NPC305912
Remote Similarity	0.6746	NPC1082
Remote Similarity	0.6746	NPC475002
Remote Similarity	0.6746	NPC95126
Remote Similarity	0.6742	NPC477061
Remote Similarity	0.6742	NPC988
Remote Similarity	0.6742	NPC289432
Remote Similarity	0.6742	NPC45777
Remote Similarity	0.6738	NPC127741
Remote Similarity	0.6736	NPC476978
Remote Similarity	0.6736	NPC475128
Remote Similarity	0.6736	NPC471516
Remote Similarity	0.6724	NPC187725
Remote Similarity	0.6724	NPC141607
Remote Similarity	0.6723	NPC469892
Remote Similarity	0.6723	NPC270654
Remote Similarity	0.6723	NPC477767
Remote Similarity	0.6723	NPC469891
Remote Similarity	0.6723	NPC469890
Remote Similarity	0.6718	NPC237420
Remote Similarity	0.6716	NPC35996
Remote Similarity	0.6716	NPC182333
Remote Similarity	0.6716	NPC273336
Remote Similarity	0.6715	NPC115797
Remote Similarity	0.6715	NPC51448
Remote Similarity	0.6714	NPC159811
Remote Similarity	0.6712	NPC260194
Remote Similarity	0.6711	NPC472761
Remote Similarity	0.6694	NPC193640
Remote Similarity	0.6694	NPC25385
Remote Similarity	0.6694	NPC473325
Remote Similarity	0.6694	NPC475905
Remote Similarity	0.6693	NPC79496
Remote Similarity	0.6693	NPC471188
Remote Similarity	0.6693	NPC471189
Remote Similarity	0.6693	NPC66208
Remote Similarity	0.6692	NPC50872
Remote Similarity	0.6692	NPC144547
Remote Similarity	0.6692	NPC212891
Remote Similarity	0.6691	NPC473082
Remote Similarity	0.669	NPC5620
Remote Similarity	0.6667	NPC214067
Remote Similarity	0.6667	NPC307139
Remote Similarity	0.6667	NPC323103
Remote Similarity	0.6667	NPC329282
Remote Similarity	0.6667	NPC196246
Remote Similarity	0.6667	NPC273837
Remote Similarity	0.6667	NPC12881
Remote Similarity	0.6667	NPC251854
Remote Similarity	0.6667	NPC77691
Remote Similarity	0.6667	NPC93084
Remote Similarity	0.6667	NPC103387
Remote Similarity	0.6667	NPC140118
Remote Similarity	0.6644	NPC262077
Remote Similarity	0.6642	NPC473423
Remote Similarity	0.6642	NPC169913
Remote Similarity	0.6641	NPC287055
Remote Similarity	0.6641	NPC93287
Remote Similarity	0.6641	NPC306977
Remote Similarity	0.6641	NPC242957
Remote Similarity	0.6641	NPC206414
Remote Similarity	0.6641	NPC84129
Remote Similarity	0.664	NPC203732
Remote Similarity	0.6639	NPC475978
Remote Similarity	0.6639	NPC474820
Remote Similarity	0.6639	NPC469893
Remote Similarity	0.6623	NPC73644
Remote Similarity	0.6622	NPC94602
Remote Similarity	0.662	NPC471265
Remote Similarity	0.662	NPC471264
Remote Similarity	0.6619	NPC147561
Remote Similarity	0.6619	NPC183722
Remote Similarity	0.6617	NPC478015
Remote Similarity	0.6617	NPC133389
Remote Similarity	0.6617	NPC473243
Remote Similarity	0.6617	NPC478014
Remote Similarity	0.6617	NPC183339
Remote Similarity	0.6617	NPC234337
Remote Similarity	0.6617	NPC478016
Remote Similarity	0.6617	NPC232958
Remote Similarity	0.6615	NPC149691
Remote Similarity	0.6614	NPC265513
Remote Similarity	0.6614	NPC210089
Remote Similarity	0.6613	NPC476198

Drug Structure

NPD6065 OpenBabel08211708292D 28 30 0 0 1 0 0 0 0 0999 V2000 -0.0570 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -6.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7891 -5.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -0.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0052 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6180 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2731 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -3.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0570 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1391 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4071 -2.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -2.0878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.8090 -0.5878 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.2731 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 -3.0878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9230 -4.5878 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5411 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8090 -3.5878 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 13 1 0 0 0 0 7 10 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 19 2 0 0 0 0 10 19 1 0 0 0 0 11 20 2 0 0 0 0 12 22 1 0 0 0 0 13 23 2 0 0 0 0 14 16 1 0 0 0 0 14 25 1 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 22 27 1 0 0 0 0 24 26 2 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013420
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.25
ALogP	0.3139
MLogP	3.66
XLogP	7.126
HDA	4
HBD	0
Rotatable Bonds	13
TPSA	38.77
RO5 Violation	2