NPASS drugs

Drug Information

Drug ID:	NPD8005
Drug Name:
Molecular Formula:	C36H39NO5
Canonical SMILES:	OC(=O)CCCCN(Cc1ccc(cc1)C(=O)O)CCc1ccccc1OCc1ccc(cc1)CCc1ccccc1
Standard InCHI:	InChI=1S/C36H39NO5/c38-35(39)12-6-7-24-37(26-30-19-21-33(22-20-30)36(40)41)25-23-32-10-4-5-11-34(32)42-27-31-17-15-29(16-18-31)14-13-28-8-2-1-3-9-28/h1-5,8-11,15-22H,6-7,12-14,23-27H2,(H,38,39)(H,40,41)
Standard InCHIKey:	WPYWMXNXEZFMAK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD8005

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	182
0.1-0.2	913
0.2-0.3	2625
0.3-0.4	7761
0.4-0.5	4525
0.5-0.6	6790
0.6-0.7	7957
0.7-0.8	137
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	0.7597	NPC238309
Intermediate Similarity	0.7595	NPC471316
Intermediate Similarity	0.7564	NPC266425
Intermediate Similarity	0.7514	NPC327005
Intermediate Similarity	0.7485	NPC153631
Intermediate Similarity	0.7472	NPC99723
Intermediate Similarity	0.7418	NPC469437
Intermediate Similarity	0.7386	NPC227683
Intermediate Similarity	0.7347	NPC38964
Intermediate Similarity	0.7337	NPC226708
Intermediate Similarity	0.7318	NPC309692
Intermediate Similarity	0.7301	NPC473499
Intermediate Similarity	0.7288	NPC67978
Intermediate Similarity	0.7288	NPC303581
Intermediate Similarity	0.7273	NPC82056
Intermediate Similarity	0.7263	NPC241704
Intermediate Similarity	0.7257	NPC317272
Intermediate Similarity	0.7257	NPC250846
Intermediate Similarity	0.7257	NPC256012
Intermediate Similarity	0.7257	NPC240841
Intermediate Similarity	0.7257	NPC42549
Intermediate Similarity	0.7257	NPC268503
Intermediate Similarity	0.7239	NPC476191
Intermediate Similarity	0.7219	NPC477258
Intermediate Similarity	0.7207	NPC308267
Intermediate Similarity	0.72	NPC170101
Intermediate Similarity	0.7188	NPC472591
Intermediate Similarity	0.7182	NPC27887
Intermediate Similarity	0.7182	NPC32154
Intermediate Similarity	0.7176	NPC475890
Intermediate Similarity	0.717	NPC313663
Intermediate Similarity	0.7169	NPC17760
Intermediate Similarity	0.7167	NPC222524
Intermediate Similarity	0.7166	NPC469815
Intermediate Similarity	0.7166	NPC469816
Intermediate Similarity	0.7161	NPC89630
Intermediate Similarity	0.7151	NPC476443
Intermediate Similarity	0.7151	NPC247639
Intermediate Similarity	0.7151	NPC469888
Intermediate Similarity	0.7151	NPC133817
Intermediate Similarity	0.7151	NPC25084
Intermediate Similarity	0.7143	NPC83019
Intermediate Similarity	0.7135	NPC56635
Intermediate Similarity	0.7135	NPC166979
Intermediate Similarity	0.7135	NPC48671
Intermediate Similarity	0.7128	NPC125924
Intermediate Similarity	0.7126	NPC324358
Intermediate Similarity	0.7126	NPC323627
Intermediate Similarity	0.7126	NPC318527
Intermediate Similarity	0.7126	NPC322459
Intermediate Similarity	0.7118	NPC132345
Intermediate Similarity	0.7115	NPC4164
Intermediate Similarity	0.7105	NPC264976
Intermediate Similarity	0.7104	NPC235194
Intermediate Similarity	0.7102	NPC216916
Intermediate Similarity	0.7095	NPC129578
Intermediate Similarity	0.7093	NPC474656
Intermediate Similarity	0.709	NPC204580
Intermediate Similarity	0.709	NPC24228
Intermediate Similarity	0.7089	NPC2596
Intermediate Similarity	0.7086	NPC60186
Intermediate Similarity	0.7085	NPC478048
Intermediate Similarity	0.7083	NPC471524
Intermediate Similarity	0.7083	NPC471523
Intermediate Similarity	0.7083	NPC471473
Intermediate Similarity	0.7081	NPC287533
Intermediate Similarity	0.7081	NPC473360
Intermediate Similarity	0.7079	NPC86469
Intermediate Similarity	0.7076	NPC140133
Intermediate Similarity	0.707	NPC218323
Intermediate Similarity	0.7069	NPC221864
Intermediate Similarity	0.7069	NPC199737
Intermediate Similarity	0.7065	NPC149571
Intermediate Similarity	0.7063	NPC470392
Intermediate Similarity	0.7062	NPC476371
Intermediate Similarity	0.7062	NPC476372
Intermediate Similarity	0.7052	NPC121568
Intermediate Similarity	0.705	NPC321226
Intermediate Similarity	0.705	NPC314914
Intermediate Similarity	0.705	NPC328856
Intermediate Similarity	0.705	NPC478047
Intermediate Similarity	0.705	NPC180210
Intermediate Similarity	0.705	NPC478046
Intermediate Similarity	0.7049	NPC286119
Intermediate Similarity	0.7045	NPC98892
Intermediate Similarity	0.7045	NPC195136
Intermediate Similarity	0.7043	NPC283207
Intermediate Similarity	0.7041	NPC147250
Intermediate Similarity	0.7035	NPC148945
Intermediate Similarity	0.7035	NPC78835
Intermediate Similarity	0.7035	NPC316960
Intermediate Similarity	0.7035	NPC204561
Intermediate Similarity	0.7035	NPC309512
Intermediate Similarity	0.7035	NPC317715
Intermediate Similarity	0.7033	NPC121400
Intermediate Similarity	0.7029	NPC205255
Intermediate Similarity	0.7029	NPC235143
Intermediate Similarity	0.7029	NPC271388
Intermediate Similarity	0.7029	NPC230956
Intermediate Similarity	0.7029	NPC135006
Intermediate Similarity	0.7029	NPC119649
Intermediate Similarity	0.7025	NPC161322
Intermediate Similarity	0.7022	NPC284842
Intermediate Similarity	0.7022	NPC45943
Intermediate Similarity	0.7015	NPC316368
Intermediate Similarity	0.7015	NPC284236
Intermediate Similarity	0.7011	NPC182052
Intermediate Similarity	0.7011	NPC7715
Intermediate Similarity	0.7011	NPC8836
Intermediate Similarity	0.7011	NPC223690
Intermediate Similarity	0.7011	NPC229373
Intermediate Similarity	0.7011	NPC239824
Intermediate Similarity	0.7011	NPC258657
Intermediate Similarity	0.7011	NPC279228
Intermediate Similarity	0.7011	NPC217748
Intermediate Similarity	0.7011	NPC104196
Intermediate Similarity	0.7011	NPC90998
Intermediate Similarity	0.7011	NPC328155
Intermediate Similarity	0.7011	NPC311973
Intermediate Similarity	0.7011	NPC271013
Intermediate Similarity	0.7011	NPC290582
Intermediate Similarity	0.7011	NPC54654
Intermediate Similarity	0.7011	NPC185639
Intermediate Similarity	0.7011	NPC49075
Intermediate Similarity	0.7011	NPC181796
Intermediate Similarity	0.7011	NPC30779
Intermediate Similarity	0.7011	NPC15414
Intermediate Similarity	0.7011	NPC42663
Intermediate Similarity	0.7011	NPC222661
Intermediate Similarity	0.7011	NPC290005
Intermediate Similarity	0.7011	NPC251735
Intermediate Similarity	0.7011	NPC285931
Intermediate Similarity	0.7006	NPC471651
Intermediate Similarity	0.7006	NPC69755
Intermediate Similarity	0.7	NPC2989
Intermediate Similarity	0.7	NPC475215
Intermediate Similarity	0.7	NPC108434
Remote Similarity	0.6994	NPC115601
Remote Similarity	0.6994	NPC39154
Remote Similarity	0.6994	NPC208011
Remote Similarity	0.6994	NPC78324
Remote Similarity	0.6989	NPC105584
Remote Similarity	0.6989	NPC477259
Remote Similarity	0.6989	NPC169387
Remote Similarity	0.6989	NPC15815
Remote Similarity	0.6989	NPC80759
Remote Similarity	0.6989	NPC287458
Remote Similarity	0.6989	NPC79402
Remote Similarity	0.6982	NPC223873
Remote Similarity	0.6982	NPC476151
Remote Similarity	0.6977	NPC93619
Remote Similarity	0.6975	NPC470406
Remote Similarity	0.6974	NPC45104
Remote Similarity	0.6974	NPC314946
Remote Similarity	0.6973	NPC167116
Remote Similarity	0.6973	NPC254441
Remote Similarity	0.6973	NPC274716
Remote Similarity	0.6971	NPC54830
Remote Similarity	0.6971	NPC56049
Remote Similarity	0.6971	NPC469507
Remote Similarity	0.697	NPC265335
Remote Similarity	0.697	NPC202260
Remote Similarity	0.6968	NPC314329
Remote Similarity	0.6964	NPC474599
Remote Similarity	0.6963	NPC73020
Remote Similarity	0.6963	NPC124302
Remote Similarity	0.6963	NPC215098
Remote Similarity	0.6963	NPC70290
Remote Similarity	0.6963	NPC14622
Remote Similarity	0.6963	NPC46744
Remote Similarity	0.6961	NPC476279
Remote Similarity	0.6959	NPC122894
Remote Similarity	0.6959	NPC478189
Remote Similarity	0.6959	NPC152233
Remote Similarity	0.6957	NPC15083
Remote Similarity	0.6957	NPC141549
Remote Similarity	0.6957	NPC92403
Remote Similarity	0.6957	NPC76112
Remote Similarity	0.6957	NPC66820
Remote Similarity	0.6957	NPC170018
Remote Similarity	0.6954	NPC51345
Remote Similarity	0.6954	NPC29647
Remote Similarity	0.6952	NPC64140
Remote Similarity	0.6952	NPC174122
Remote Similarity	0.6949	NPC476373
Remote Similarity	0.6949	NPC114147
Remote Similarity	0.6949	NPC233650
Remote Similarity	0.6949	NPC98023
Remote Similarity	0.6949	NPC121647
Remote Similarity	0.6949	NPC226462
Remote Similarity	0.6949	NPC475393
Remote Similarity	0.6948	NPC474874
Remote Similarity	0.6948	NPC31314
Remote Similarity	0.6946	NPC184053
Remote Similarity	0.6946	NPC245219
Remote Similarity	0.6946	NPC31081
Remote Similarity	0.6943	NPC221798
Remote Similarity	0.6943	NPC193805
Remote Similarity	0.6943	NPC56332
Remote Similarity	0.6943	NPC107846

Drug Structure

NPD8005 OpenBabel08211712032D 44 47 0 0 0 0 0 0 0 0999 V2000 6.0622 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -1.0000 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 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 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 6.9282 -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 -3.4641 -3.0000 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 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 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 -0.8660 -5.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -4.0000 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 -4.5000 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 -2.5000 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 -4.0000 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 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 -0.8660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 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 -5.5000 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 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 N 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 -5.1962 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -5.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -7.0000 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 -6.0622 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 8 1 0 0 0 0 3 9 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 7 24 1 0 0 0 0 8 28 2 0 0 0 0 9 28 1 0 0 0 0 10 32 2 0 0 0 0 11 34 2 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 29 2 0 0 0 0 16 18 2 0 0 0 0 16 29 1 0 0 0 0 17 31 2 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 19 30 2 0 0 0 0 20 22 2 0 0 0 0 20 30 1 0 0 0 0 21 33 2 0 0 0 0 22 33 1 0 0 0 0 23 25 1 0 0 0 0 23 32 1 0 0 0 0 24 37 1 0 0 0 0 25 37 1 0 0 0 0 26 30 1 0 0 0 0 26 37 1 0 0 0 0 27 31 1 0 0 0 0 27 42 1 0 0 0 0 32 34 1 0 0 0 0 33 36 1 0 0 0 0 34 42 1 0 0 0 0 35 38 2 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 36 41 2 0 0 0 0 39 43 1 0 0 0 0 40 44 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000434
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9808022
ChEBI
CAS Number

Drug Properties

Molecular Weight	565.28
ALogP	-0.7349
MLogP	4.76
XLogP	11.507
HDA	5
HBD	2
Rotatable Bonds	19
TPSA	87.07
RO5 Violation	2