NPASS drugs

Drug Information

Drug ID:	NPD4550
Drug Name:
Molecular Formula:	C21H25N3O2
Canonical SMILES:	OC(=Nc1ccc2c(c1C)c1ccccc1n2C(C)C)N1CCOCC1
Standard InCHI:	InChI=1S/C21H25N3O2/c1-14(2)24-18-7-5-4-6-16(18)20-15(3)17(8-9-19(20)24)22-21(25)23-10-12-26-13-11-23/h4-9,14H,10-13H2,1-3H3,(H,22,25)
Standard InCHIKey:	ZNFMHLDBJPAFEQ-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4550

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	256
0.1-0.2	1945
0.2-0.3	11941
0.3-0.4	11760
0.4-0.5	2207
0.5-0.6	1614
0.6-0.7	944
0.7-0.8	222
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	0.8129	NPC104483
Intermediate Similarity	0.7831	NPC6436
Intermediate Similarity	0.7818	NPC51054
Intermediate Similarity	0.7803	NPC68354
Intermediate Similarity	0.7791	NPC33421
Intermediate Similarity	0.7784	NPC255229
Intermediate Similarity	0.7784	NPC81229
Intermediate Similarity	0.775	NPC20144
Intermediate Similarity	0.7746	NPC24594
Intermediate Similarity	0.7746	NPC472122
Intermediate Similarity	0.7701	NPC211997
Intermediate Similarity	0.7688	NPC37423
Intermediate Similarity	0.7688	NPC275305
Intermediate Similarity	0.7658	NPC314102
Intermediate Similarity	0.7658	NPC251722
Intermediate Similarity	0.7657	NPC133261
Intermediate Similarity	0.7644	NPC134586
Intermediate Similarity	0.7619	NPC56765
Intermediate Similarity	0.7616	NPC194411
Intermediate Similarity	0.7614	NPC187827
Intermediate Similarity	0.7614	NPC472105
Intermediate Similarity	0.7576	NPC40070
Intermediate Similarity	0.7572	NPC158129
Intermediate Similarity	0.7557	NPC176199
Intermediate Similarity	0.7557	NPC215795
Intermediate Similarity	0.7545	NPC470507
Intermediate Similarity	0.7528	NPC472110
Intermediate Similarity	0.7528	NPC19679
Intermediate Similarity	0.7528	NPC472109
Intermediate Similarity	0.7515	NPC37548
Intermediate Similarity	0.75	NPC326575
Intermediate Similarity	0.75	NPC169433
Intermediate Similarity	0.7469	NPC473868
Intermediate Similarity	0.7469	NPC63157
Intermediate Similarity	0.7456	NPC129721
Intermediate Similarity	0.7453	NPC88097
Intermediate Similarity	0.744	NPC476219
Intermediate Similarity	0.7439	NPC204141
Intermediate Similarity	0.7438	NPC150259
Intermediate Similarity	0.743	NPC143533
Intermediate Similarity	0.7421	NPC198988
Intermediate Similarity	0.7416	NPC15840
Intermediate Similarity	0.7412	NPC206819
Intermediate Similarity	0.7412	NPC318065
Intermediate Similarity	0.741	NPC187951
Intermediate Similarity	0.7407	NPC59084
Intermediate Similarity	0.7407	NPC2949
Intermediate Similarity	0.74	NPC54102
Intermediate Similarity	0.74	NPC162689
Intermediate Similarity	0.7399	NPC49217
Intermediate Similarity	0.7396	NPC184476
Intermediate Similarity	0.7386	NPC329688
Intermediate Similarity	0.7386	NPC189812
Intermediate Similarity	0.7384	NPC472587
Intermediate Similarity	0.7384	NPC478182
Intermediate Similarity	0.7378	NPC242556
Intermediate Similarity	0.7377	NPC95783
Intermediate Similarity	0.7375	NPC325252
Intermediate Similarity	0.7368	NPC44773
Intermediate Similarity	0.7368	NPC215584
Intermediate Similarity	0.736	NPC12649
Intermediate Similarity	0.7356	NPC63751
Intermediate Similarity	0.7356	NPC317430
Intermediate Similarity	0.7349	NPC470111
Intermediate Similarity	0.7349	NPC21605
Intermediate Similarity	0.7345	NPC121903
Intermediate Similarity	0.7341	NPC195507
Intermediate Similarity	0.7341	NPC2165
Intermediate Similarity	0.7338	NPC122718
Intermediate Similarity	0.7337	NPC476297
Intermediate Similarity	0.7337	NPC38736
Intermediate Similarity	0.7333	NPC81561
Intermediate Similarity	0.7333	NPC472104
Intermediate Similarity	0.7333	NPC472108
Intermediate Similarity	0.7333	NPC470440
Intermediate Similarity	0.7333	NPC139291
Intermediate Similarity	0.7333	NPC314372
Intermediate Similarity	0.733	NPC472123
Intermediate Similarity	0.7326	NPC194881
Intermediate Similarity	0.7317	NPC190296
Intermediate Similarity	0.7314	NPC280548
Intermediate Similarity	0.731	NPC41257
Intermediate Similarity	0.7303	NPC234987
Intermediate Similarity	0.7301	NPC238499
Intermediate Similarity	0.7294	NPC285469
Intermediate Similarity	0.7293	NPC472119
Intermediate Similarity	0.7289	NPC478186
Intermediate Similarity	0.7288	NPC469938
Intermediate Similarity	0.7283	NPC311276
Intermediate Similarity	0.7278	NPC113626
Intermediate Similarity	0.7267	NPC148140
Intermediate Similarity	0.7262	NPC24678
Intermediate Similarity	0.7262	NPC105818
Intermediate Similarity	0.7253	NPC79062
Intermediate Similarity	0.7253	NPC472107
Intermediate Similarity	0.7253	NPC62510
Intermediate Similarity	0.7251	NPC286427
Intermediate Similarity	0.7251	NPC469762
Intermediate Similarity	0.7239	NPC312092
Intermediate Similarity	0.7235	NPC471458
Intermediate Similarity	0.7233	NPC475450
Intermediate Similarity	0.7213	NPC66210
Intermediate Similarity	0.7209	NPC221786
Intermediate Similarity	0.7209	NPC135141
Intermediate Similarity	0.7209	NPC293487
Intermediate Similarity	0.7209	NPC475990
Intermediate Similarity	0.7209	NPC474880
Intermediate Similarity	0.7209	NPC92796
Intermediate Similarity	0.7202	NPC124005
Intermediate Similarity	0.72	NPC474561
Intermediate Similarity	0.72	NPC49954
Intermediate Similarity	0.7198	NPC258480
Intermediate Similarity	0.7193	NPC469785
Intermediate Similarity	0.7184	NPC90723
Intermediate Similarity	0.7184	NPC271797
Intermediate Similarity	0.7184	NPC469541
Intermediate Similarity	0.7184	NPC21174
Intermediate Similarity	0.7176	NPC259644
Intermediate Similarity	0.7176	NPC25008
Intermediate Similarity	0.7176	NPC281094
Intermediate Similarity	0.7176	NPC200743
Intermediate Similarity	0.7176	NPC469763
Intermediate Similarity	0.7176	NPC469786
Intermediate Similarity	0.7176	NPC73952
Intermediate Similarity	0.7176	NPC469760
Intermediate Similarity	0.7176	NPC469765
Intermediate Similarity	0.7175	NPC126492
Intermediate Similarity	0.7174	NPC472323
Intermediate Similarity	0.717	NPC22079
Intermediate Similarity	0.7168	NPC229173
Intermediate Similarity	0.7159	NPC201700
Intermediate Similarity	0.7152	NPC277157
Intermediate Similarity	0.7152	NPC476566
Intermediate Similarity	0.7151	NPC203754
Intermediate Similarity	0.7151	NPC150048
Intermediate Similarity	0.7143	NPC477134
Intermediate Similarity	0.7135	NPC80597
Intermediate Similarity	0.7135	NPC75540
Intermediate Similarity	0.7135	NPC207726
Intermediate Similarity	0.7135	NPC212376
Intermediate Similarity	0.7135	NPC70922
Intermediate Similarity	0.7135	NPC211572
Intermediate Similarity	0.7134	NPC73767
Intermediate Similarity	0.7134	NPC250361
Intermediate Similarity	0.7128	NPC289299
Intermediate Similarity	0.7128	NPC57994
Intermediate Similarity	0.7127	NPC24864
Intermediate Similarity	0.7126	NPC16667
Intermediate Similarity	0.7126	NPC470203
Intermediate Similarity	0.7126	NPC469525
Intermediate Similarity	0.7126	NPC159856
Intermediate Similarity	0.7126	NPC225018
Intermediate Similarity	0.7126	NPC282231
Intermediate Similarity	0.7125	NPC256893
Intermediate Similarity	0.712	NPC478077
Intermediate Similarity	0.7118	NPC470233
Intermediate Similarity	0.7111	NPC59269
Intermediate Similarity	0.7111	NPC28848
Intermediate Similarity	0.7111	NPC14325
Intermediate Similarity	0.7107	NPC473587
Intermediate Similarity	0.7102	NPC160105
Intermediate Similarity	0.7102	NPC478183
Intermediate Similarity	0.7102	NPC54988
Intermediate Similarity	0.7097	NPC469501
Intermediate Similarity	0.7097	NPC469470
Intermediate Similarity	0.7091	NPC469761
Intermediate Similarity	0.7091	NPC469768
Intermediate Similarity	0.7091	NPC469783
Intermediate Similarity	0.7091	NPC115611
Intermediate Similarity	0.7091	NPC469780
Intermediate Similarity	0.7091	NPC469779
Intermediate Similarity	0.7091	NPC469784
Intermediate Similarity	0.7091	NPC469767
Intermediate Similarity	0.7088	NPC233936
Intermediate Similarity	0.7086	NPC194640
Intermediate Similarity	0.7086	NPC40779
Intermediate Similarity	0.7086	NPC478184
Intermediate Similarity	0.7083	NPC129042
Intermediate Similarity	0.7081	NPC473930
Intermediate Similarity	0.7079	NPC470498
Intermediate Similarity	0.7078	NPC215519
Intermediate Similarity	0.7076	NPC325903
Intermediate Similarity	0.7069	NPC473320
Intermediate Similarity	0.7069	NPC470204
Intermediate Similarity	0.7069	NPC279918
Intermediate Similarity	0.7063	NPC475428
Intermediate Similarity	0.7059	NPC53947
Intermediate Similarity	0.7059	NPC472097
Intermediate Similarity	0.7055	NPC218268
Intermediate Similarity	0.7053	NPC229332
Intermediate Similarity	0.7052	NPC299594
Intermediate Similarity	0.7051	NPC46358
Intermediate Similarity	0.7049	NPC470205
Intermediate Similarity	0.7049	NPC159125
Intermediate Similarity	0.7048	NPC469766
Intermediate Similarity	0.7045	NPC470508
Intermediate Similarity	0.7044	NPC473762
Intermediate Similarity	0.7043	NPC175474
Intermediate Similarity	0.7041	NPC201380
Intermediate Similarity	0.7041	NPC179787

Drug Structure

NPD4550 OpenBabel08211705262D 27 30 0 0 0 0 0 0 0 0999 V2000 -0.9267 -1.2756 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7243 -1.6265 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 2.9719 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5320 1.4625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 0.4874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6881 1.9497 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6883 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 0.4871 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8129 2.7930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 3.6371 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3002 3.6369 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8386 4.4809 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 -0.9745 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6889 1.9495 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 1.4624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 1.4622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 0.4873 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 0.4872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 1.4623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3511 1.9493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3767 1.9493 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 2.7931 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8383 1.1053 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8130 4.4808 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8127 1.1052 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 12 1 0 0 0 0 10 23 1 0 0 0 0 11 13 1 0 0 0 0 11 23 1 0 0 0 0 12 26 1 0 0 0 0 13 26 1 0 0 0 0 14 24 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 24 1 0 0 0 0 21 22 2 3 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 25 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DPR000082
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9884833
ChEBI
CAS Number

Drug Properties

Molecular Weight	351.19
ALogP	0.5252
MLogP	3.22
XLogP	5.119
HDA	5
HBD	1
Rotatable Bonds	7
TPSA	49.99
RO5 Violation	1