NPASS drugs

Drug Information

Drug ID:	NPD6087
Drug Name:	CG-200745
Molecular Formula:	C24H35N3O4
Canonical SMILES:	ON=C(CCCC/C=C(/C(NCCCN(C)C)O)COc1cccc2c1cccc2)O
Standard InCHI:	InChI=1S/C24H35N3O4/c1-27(2)17-9-16-25-24(29)20(11-4-3-5-15-23(28)26-30)18-31-22-14-8-12-19-10-6-7-13-21(19)22/h6-8,10-14,24-25,29-30H,3-5,9,15-18H2,1-2H3,(H,26,28)/b20-11+
Standard InCHIKey:	MREYXYHKAGNLEC-RGVLZGJSSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD6087

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	122
0.1-0.2	948
0.2-0.3	3318
0.3-0.4	9352
0.4-0.5	3567
0.5-0.6	9822
0.6-0.7	3671
0.7-0.8	88
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	0.8345	NPC318591
Intermediate Similarity	0.8345	NPC231163
Intermediate Similarity	0.7755	NPC247018
Intermediate Similarity	0.7755	NPC307123
Intermediate Similarity	0.7755	NPC97870
Intermediate Similarity	0.7586	NPC141739
Intermediate Similarity	0.7586	NPC136112
Intermediate Similarity	0.75	NPC188997
Intermediate Similarity	0.7485	NPC22014
Intermediate Similarity	0.7448	NPC261992
Intermediate Similarity	0.7403	NPC83289
Intermediate Similarity	0.7403	NPC212850
Intermediate Similarity	0.7403	NPC189724
Intermediate Similarity	0.7379	NPC471315
Intermediate Similarity	0.7379	NPC471314
Intermediate Similarity	0.7365	NPC195392
Intermediate Similarity	0.7362	NPC29647
Intermediate Similarity	0.7347	NPC320242
Intermediate Similarity	0.7346	NPC156311
Intermediate Similarity	0.7342	NPC245974
Intermediate Similarity	0.7329	NPC328267
Intermediate Similarity	0.7317	NPC79328
Intermediate Similarity	0.7315	NPC271808
Intermediate Similarity	0.7292	NPC160120
Intermediate Similarity	0.7292	NPC289330
Intermediate Similarity	0.7292	NPC263835
Intermediate Similarity	0.7292	NPC17388
Intermediate Similarity	0.7292	NPC53596
Intermediate Similarity	0.7292	NPC471308
Intermediate Similarity	0.7285	NPC471953
Intermediate Similarity	0.7246	NPC293871
Intermediate Similarity	0.7246	NPC124433
Intermediate Similarity	0.7239	NPC2295
Intermediate Similarity	0.7239	NPC477564
Intermediate Similarity	0.7239	NPC233926
Intermediate Similarity	0.7234	NPC470837
Intermediate Similarity	0.7222	NPC256369
Intermediate Similarity	0.7215	NPC247298
Intermediate Similarity	0.7202	NPC209377
Intermediate Similarity	0.72	NPC471321
Intermediate Similarity	0.72	NPC471306
Intermediate Similarity	0.7183	NPC301321
Intermediate Similarity	0.7179	NPC477837
Intermediate Similarity	0.7179	NPC477838
Intermediate Similarity	0.7172	NPC321133
Intermediate Similarity	0.7171	NPC274732
Intermediate Similarity	0.7171	NPC284232
Intermediate Similarity	0.716	NPC193853
Intermediate Similarity	0.716	NPC47672
Intermediate Similarity	0.716	NPC56887
Intermediate Similarity	0.716	NPC223077
Intermediate Similarity	0.7153	NPC329980
Intermediate Similarity	0.7143	NPC76412
Intermediate Similarity	0.7105	NPC114102
Intermediate Similarity	0.7103	NPC43275
Intermediate Similarity	0.7099	NPC207824
Intermediate Similarity	0.7099	NPC258222
Intermediate Similarity	0.7099	NPC60538
Intermediate Similarity	0.7095	NPC217277
Intermediate Similarity	0.7081	NPC476151
Intermediate Similarity	0.7078	NPC138940
Intermediate Similarity	0.7063	NPC5462
Intermediate Similarity	0.7051	NPC92932
Intermediate Similarity	0.7047	NPC62101
Intermediate Similarity	0.7047	NPC95733
Intermediate Similarity	0.7047	NPC61685
Intermediate Similarity	0.7039	NPC283207
Intermediate Similarity	0.7034	NPC63010
Intermediate Similarity	0.7034	NPC283616
Intermediate Similarity	0.703	NPC475557
Intermediate Similarity	0.7025	NPC323204
Intermediate Similarity	0.702	NPC251571
Intermediate Similarity	0.702	NPC186898
Intermediate Similarity	0.702	NPC473221
Intermediate Similarity	0.7017	NPC476565
Intermediate Similarity	0.7012	NPC76213
Intermediate Similarity	0.7012	NPC277669
Intermediate Similarity	0.7007	NPC102639
Intermediate Similarity	0.7006	NPC315707
Intermediate Similarity	0.7006	NPC129603
Intermediate Similarity	0.7006	NPC148014
Intermediate Similarity	0.7006	NPC40389
Intermediate Similarity	0.7006	NPC78359
Intermediate Similarity	0.7006	NPC65490
Intermediate Similarity	0.7	NPC274661
Intermediate Similarity	0.7	NPC48490
Intermediate Similarity	0.7	NPC175890
Intermediate Similarity	0.7	NPC29477
Intermediate Similarity	0.7	NPC82457
Intermediate Similarity	0.7	NPC11296
Remote Similarity	0.6994	NPC108434
Remote Similarity	0.6994	NPC477565
Remote Similarity	0.6994	NPC475215
Remote Similarity	0.6994	NPC103379
Remote Similarity	0.6986	NPC32152
Remote Similarity	0.6978	NPC256124
Remote Similarity	0.697	NPC275027
Remote Similarity	0.6968	NPC469610
Remote Similarity	0.6964	NPC7393
Remote Similarity	0.6964	NPC221864
Remote Similarity	0.6961	NPC259350
Remote Similarity	0.6961	NPC191132
Remote Similarity	0.6961	NPC223236
Remote Similarity	0.6961	NPC60295
Remote Similarity	0.6957	NPC313414
Remote Similarity	0.6954	NPC301713
Remote Similarity	0.6954	NPC82299
Remote Similarity	0.6949	NPC230276
Remote Similarity	0.6948	NPC472590
Remote Similarity	0.6948	NPC214869
Remote Similarity	0.6948	NPC8899
Remote Similarity	0.6944	NPC303370
Remote Similarity	0.6943	NPC160607
Remote Similarity	0.6943	NPC41473
Remote Similarity	0.6943	NPC312770
Remote Similarity	0.6943	NPC14600
Remote Similarity	0.6943	NPC204848
Remote Similarity	0.6941	NPC475393
Remote Similarity	0.6939	NPC41801
Remote Similarity	0.6939	NPC232295
Remote Similarity	0.6939	NPC474131
Remote Similarity	0.6937	NPC78530
Remote Similarity	0.6937	NPC470472
Remote Similarity	0.6933	NPC48990
Remote Similarity	0.6933	NPC471032
Remote Similarity	0.6933	NPC293701
Remote Similarity	0.6933	NPC114901
Remote Similarity	0.6933	NPC470935
Remote Similarity	0.6928	NPC16577
Remote Similarity	0.6928	NPC52029
Remote Similarity	0.6928	NPC195749
Remote Similarity	0.6928	NPC35961
Remote Similarity	0.6923	NPC473107
Remote Similarity	0.6923	NPC35344
Remote Similarity	0.6923	NPC271388
Remote Similarity	0.6923	NPC205255
Remote Similarity	0.6923	NPC230956
Remote Similarity	0.6923	NPC235143
Remote Similarity	0.6923	NPC18402
Remote Similarity	0.6923	NPC119649
Remote Similarity	0.6923	NPC141003
Remote Similarity	0.6914	NPC473934
Remote Similarity	0.6913	NPC74137
Remote Similarity	0.6913	NPC18128
Remote Similarity	0.6913	NPC77789
Remote Similarity	0.6913	NPC46586
Remote Similarity	0.6913	NPC204535
Remote Similarity	0.6909	NPC127402
Remote Similarity	0.6903	NPC469611
Remote Similarity	0.6903	NPC189482
Remote Similarity	0.6901	NPC284183
Remote Similarity	0.6901	NPC4138
Remote Similarity	0.6901	NPC166837
Remote Similarity	0.6901	NPC121275
Remote Similarity	0.6893	NPC243454
Remote Similarity	0.6893	NPC119068
Remote Similarity	0.6893	NPC475479
Remote Similarity	0.6893	NPC40496
Remote Similarity	0.6892	NPC212559
Remote Similarity	0.6892	NPC45663
Remote Similarity	0.6892	NPC100108
Remote Similarity	0.6892	NPC129176
Remote Similarity	0.6892	NPC277798
Remote Similarity	0.6887	NPC76119
Remote Similarity	0.6887	NPC4286
Remote Similarity	0.6887	NPC113495
Remote Similarity	0.6887	NPC81641
Remote Similarity	0.6886	NPC54379
Remote Similarity	0.6886	NPC184026
Remote Similarity	0.6886	NPC295691
Remote Similarity	0.6886	NPC110416
Remote Similarity	0.6886	NPC172765
Remote Similarity	0.6886	NPC204828
Remote Similarity	0.6886	NPC276588
Remote Similarity	0.6886	NPC278799
Remote Similarity	0.6886	NPC127674
Remote Similarity	0.6886	NPC189266
Remote Similarity	0.6886	NPC2413
Remote Similarity	0.6886	NPC207757
Remote Similarity	0.6886	NPC249797
Remote Similarity	0.6886	NPC5238
Remote Similarity	0.6886	NPC39701
Remote Similarity	0.6886	NPC193949
Remote Similarity	0.6886	NPC469817
Remote Similarity	0.6882	NPC79402
Remote Similarity	0.6882	NPC80759
Remote Similarity	0.6879	NPC474272
Remote Similarity	0.6879	NPC204908
Remote Similarity	0.6879	NPC83198
Remote Similarity	0.6871	NPC474320
Remote Similarity	0.6871	NPC115144
Remote Similarity	0.6871	NPC277857
Remote Similarity	0.6867	NPC114124
Remote Similarity	0.6867	NPC474130
Remote Similarity	0.6867	NPC211218
Remote Similarity	0.6864	NPC329837
Remote Similarity	0.6863	NPC155838
Remote Similarity	0.686	NPC476573
Remote Similarity	0.686	NPC90984
Remote Similarity	0.686	NPC35627

Drug Structure

NPD6087 OpenBabel08211708292D 35 36 0 0 1 0 0 0 0 0999 V2000 -0.8660 -7.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -7.5000 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 -2.5981 -2.5000 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 -2.5981 1.5000 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 0.8660 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 2.0000 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 -0.0000 2.0000 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 0.5000 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 -0.8660 -4.5000 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 -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 -2.5000 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 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 0.0000 -3.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 0.0000 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -7.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 19 2 0 0 0 0 11 20 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 16 25 1 0 0 0 0 17 27 1 0 0 0 0 18 20 1 0 0 0 0 18 31 1 0 0 0 0 19 21 1 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 22 31 1 0 0 0 0 23 26 2 3 0 0 0 23 28 1 0 0 0 0 24 25 1 0 0 0 0 24 29 1 0 0 0 0 25 32 1 0 0 0 0 26 30 1 0 0 0 0 28 33 1 0 0 0 0 29 34 1 0 0 0 0 30 35 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB015306
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	429.26
ALogP	-1.1493
MLogP	3.33
XLogP	4.786
HDA	4
HBD	4
Rotatable Bonds	19
TPSA	97.55
RO5 Violation	1