NPASS drugs

Drug Information

Drug ID:	NPD3175
Drug Name:
Molecular Formula:	C18H31N3O3
Canonical SMILES:	OC(COc1ccc(cc1)CCN=C(NC(C)C)O)CNC(C)C
Standard InCHI:	InChI=1S/C18H31N3O3/c1-13(2)20-11-16(22)12-24-17-7-5-15(6-8-17)9-10-19-18(23)21-14(3)4/h5-8,13-14,16,20,22H,9-12H2,1-4H3,(H2,19,21,23)
Standard InCHIKey:	PKWZWSXSCKVUJB-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3175

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	115
0.1-0.2	869
0.2-0.3	5325
0.3-0.4	7799
0.4-0.5	5995
0.5-0.6	8938
0.6-0.7	1741
0.7-0.8	97
0.8-0.85	5
0.85-0.9	6
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
High Similarity	0.8931	NPC320242
High Similarity	0.8815	NPC307123
High Similarity	0.8815	NPC247018
High Similarity	0.8815	NPC97870
High Similarity	0.8647	NPC141739
High Similarity	0.8647	NPC136112
Intermediate Similarity	0.8194	NPC204546
Intermediate Similarity	0.8112	NPC318591
Intermediate Similarity	0.8112	NPC231163
Intermediate Similarity	0.8058	NPC471306
Intermediate Similarity	0.8058	NPC471321
Intermediate Similarity	0.7939	NPC26524
Intermediate Similarity	0.7826	NPC328267
Intermediate Similarity	0.7664	NPC263835
Intermediate Similarity	0.7639	NPC274732
Intermediate Similarity	0.7635	NPC212850
Intermediate Similarity	0.7635	NPC83289
Intermediate Similarity	0.7635	NPC189724
Intermediate Similarity	0.7635	NPC168861
Intermediate Similarity	0.7603	NPC237227
Intermediate Similarity	0.7564	NPC233926
Intermediate Similarity	0.7557	NPC97811
Intermediate Similarity	0.75	NPC298486
Intermediate Similarity	0.7484	NPC47672
Intermediate Similarity	0.7462	NPC42383
Intermediate Similarity	0.7451	NPC245974
Intermediate Similarity	0.7434	NPC247298
Intermediate Similarity	0.7426	NPC213
Intermediate Similarity	0.7426	NPC10286
Intermediate Similarity	0.7397	NPC470392
Intermediate Similarity	0.7394	NPC62101
Intermediate Similarity	0.7394	NPC95733
Intermediate Similarity	0.7389	NPC206372
Intermediate Similarity	0.7389	NPC203424
Intermediate Similarity	0.7358	NPC37205
Intermediate Similarity	0.7358	NPC160931
Intermediate Similarity	0.7343	NPC29477
Intermediate Similarity	0.7329	NPC329595
Intermediate Similarity	0.7329	NPC326599
Intermediate Similarity	0.7324	NPC211218
Intermediate Similarity	0.7286	NPC321133
Intermediate Similarity	0.7279	NPC471953
Intermediate Similarity	0.7267	NPC214988
Intermediate Similarity	0.7259	NPC166837
Intermediate Similarity	0.7255	NPC78530
Intermediate Similarity	0.7244	NPC76412
Intermediate Similarity	0.7233	NPC156311
Intermediate Similarity	0.7214	NPC256369
Intermediate Similarity	0.7214	NPC43275
Intermediate Similarity	0.7203	NPC140359
Intermediate Similarity	0.7203	NPC13020
Intermediate Similarity	0.7197	NPC470393
Intermediate Similarity	0.7194	NPC120075
Intermediate Similarity	0.7185	NPC46844
Intermediate Similarity	0.7176	NPC192596
Intermediate Similarity	0.7164	NPC146530
Intermediate Similarity	0.7162	NPC208757
Intermediate Similarity	0.7152	NPC14600
Intermediate Similarity	0.7152	NPC41473
Intermediate Similarity	0.7152	NPC204848
Intermediate Similarity	0.7152	NPC312770
Intermediate Similarity	0.7152	NPC160607
Intermediate Similarity	0.7132	NPC21890
Intermediate Similarity	0.7123	NPC153990
Intermediate Similarity	0.7121	NPC108875
Intermediate Similarity	0.7121	NPC38079
Intermediate Similarity	0.7117	NPC158900
Intermediate Similarity	0.7115	NPC132771
Intermediate Similarity	0.7114	NPC267237
Intermediate Similarity	0.7113	NPC318357
Intermediate Similarity	0.7111	NPC24777
Intermediate Similarity	0.7105	NPC36434
Intermediate Similarity	0.7099	NPC51633
Intermediate Similarity	0.7092	NPC283760
Intermediate Similarity	0.709	NPC186469
Intermediate Similarity	0.7083	NPC217277
Intermediate Similarity	0.7075	NPC155838
Intermediate Similarity	0.7073	NPC469479
Intermediate Similarity	0.7071	NPC137096
Intermediate Similarity	0.7071	NPC323948
Intermediate Similarity	0.707	NPC277857
Intermediate Similarity	0.707	NPC115144
Intermediate Similarity	0.7063	NPC211992
Intermediate Similarity	0.7059	NPC298821
Intermediate Similarity	0.7055	NPC236347
Intermediate Similarity	0.7055	NPC301713
Intermediate Similarity	0.7055	NPC323775
Intermediate Similarity	0.7055	NPC22014
Intermediate Similarity	0.7051	NPC313414
Intermediate Similarity	0.7044	NPC13397
Intermediate Similarity	0.7039	NPC253429
Intermediate Similarity	0.7039	NPC474673
Intermediate Similarity	0.7032	NPC178466
Intermediate Similarity	0.7032	NPC63628
Intermediate Similarity	0.7027	NPC52029
Intermediate Similarity	0.7027	NPC35961
Intermediate Similarity	0.7027	NPC262641
Intermediate Similarity	0.7027	NPC195749
Intermediate Similarity	0.702	NPC470471
Intermediate Similarity	0.7019	NPC56635
Intermediate Similarity	0.7019	NPC477564
Intermediate Similarity	0.7019	NPC2295
Intermediate Similarity	0.7013	NPC323204
Intermediate Similarity	0.7013	NPC123761
Intermediate Similarity	0.7007	NPC251571
Intermediate Similarity	0.7	NPC76213
Intermediate Similarity	0.7	NPC277669
Intermediate Similarity	0.7	NPC258992
Remote Similarity	0.6993	NPC299583
Remote Similarity	0.6993	NPC83279
Remote Similarity	0.6992	NPC147000
Remote Similarity	0.6992	NPC150254
Remote Similarity	0.6992	NPC226778
Remote Similarity	0.6992	NPC304761
Remote Similarity	0.6988	NPC186617
Remote Similarity	0.6987	NPC136951
Remote Similarity	0.6987	NPC161155
Remote Similarity	0.6987	NPC97004
Remote Similarity	0.6987	NPC294249
Remote Similarity	0.6985	NPC145638
Remote Similarity	0.6985	NPC290566
Remote Similarity	0.6981	NPC207824
Remote Similarity	0.6981	NPC60538
Remote Similarity	0.698	NPC114102
Remote Similarity	0.697	NPC254700
Remote Similarity	0.6966	NPC307020
Remote Similarity	0.6966	NPC255253
Remote Similarity	0.6963	NPC194034
Remote Similarity	0.6962	NPC324081
Remote Similarity	0.6957	NPC115379
Remote Similarity	0.6957	NPC165646
Remote Similarity	0.6946	NPC196091
Remote Similarity	0.6946	NPC473693
Remote Similarity	0.6946	NPC471568
Remote Similarity	0.6943	NPC97282
Remote Similarity	0.6943	NPC9373
Remote Similarity	0.6939	NPC218323
Remote Similarity	0.6937	NPC469711
Remote Similarity	0.6933	NPC130595
Remote Similarity	0.6933	NPC93882
Remote Similarity	0.6933	NPC118419
Remote Similarity	0.6933	NPC214869
Remote Similarity	0.6929	NPC303370
Remote Similarity	0.6928	NPC470470
Remote Similarity	0.6928	NPC193528
Remote Similarity	0.6928	NPC124433
Remote Similarity	0.6928	NPC293871
Remote Similarity	0.6923	NPC471308
Remote Similarity	0.6923	NPC135349
Remote Similarity	0.6923	NPC41801
Remote Similarity	0.6923	NPC17388
Remote Similarity	0.6923	NPC53596
Remote Similarity	0.6923	NPC289330
Remote Similarity	0.6923	NPC160120
Remote Similarity	0.6918	NPC470935
Remote Similarity	0.6918	NPC272463
Remote Similarity	0.6918	NPC471032
Remote Similarity	0.6908	NPC64205
Remote Similarity	0.6903	NPC195814
Remote Similarity	0.6892	NPC291847
Remote Similarity	0.6892	NPC172403
Remote Similarity	0.6892	NPC186898
Remote Similarity	0.6887	NPC285078
Remote Similarity	0.6887	NPC313737
Remote Similarity	0.6887	NPC6854
Remote Similarity	0.6887	NPC160692
Remote Similarity	0.6886	NPC469505
Remote Similarity	0.6884	NPC55300
Remote Similarity	0.6883	NPC128877
Remote Similarity	0.6875	NPC139699
Remote Similarity	0.6875	NPC114659
Remote Similarity	0.6875	NPC258222
Remote Similarity	0.6871	NPC110131
Remote Similarity	0.6867	NPC255550
Remote Similarity	0.6867	NPC308885
Remote Similarity	0.6867	NPC247251
Remote Similarity	0.6859	NPC308571
Remote Similarity	0.6853	NPC163036
Remote Similarity	0.6846	NPC283079
Remote Similarity	0.6842	NPC218530
Remote Similarity	0.6842	NPC470441
Remote Similarity	0.6842	NPC327226
Remote Similarity	0.6839	NPC477838
Remote Similarity	0.6839	NPC477837
Remote Similarity	0.6838	NPC251306
Remote Similarity	0.6832	NPC476742
Remote Similarity	0.6824	NPC322366
Remote Similarity	0.6818	NPC100870
Remote Similarity	0.6818	NPC471576
Remote Similarity	0.6818	NPC48202
Remote Similarity	0.6812	NPC95977
Remote Similarity	0.681	NPC212699
Remote Similarity	0.681	NPC292003
Remote Similarity	0.681	NPC207675
Remote Similarity	0.6809	NPC317254
Remote Similarity	0.6803	NPC105513
Remote Similarity	0.68	NPC470706
Remote Similarity	0.6797	NPC6570
Remote Similarity	0.6797	NPC11147
Remote Similarity	0.6795	NPC326241

Drug Structure

NPD3175 OpenBabel08211702562D 28 28 0 0 1 0 0 0 0 0999 V2000 0.0000 -4.0000 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 -3.4641 0.0000 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 -1.7321 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 -0.0000 -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 -3.4641 -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 1.7321 -0.0000 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 -4.3301 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 1.7321 -1.0000 0.0000 C 0 0 3 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 -5.1962 -1.0000 0.0000 C 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 0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 0.0000 0.0000 N 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 -6.0622 -1.5000 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 1.7321 -3.0000 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 3.4641 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -1.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 13 1 0 0 0 0 3 14 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 15 2 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 7 17 2 0 0 0 0 8 17 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 20 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 20 1 0 0 0 0 14 21 1 0 0 0 0 16 22 1 0 0 0 0 17 24 1 0 0 0 0 18 19 2 3 0 0 0 18 21 1 0 0 0 0 18 23 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 23 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB008312
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	337.24
ALogP	-0.9891
MLogP	2.78
XLogP	2.927
HDA	5
HBD	4
Rotatable Bonds	17
TPSA	86.11
RO5 Violation	1