NPASS drugs

Drug Information

Drug ID:	NPD2041
Drug Name:
Molecular Formula:	C16H18N2O3
Canonical SMILES:	N#Cc1ccc2c(c1)C(N1CCCC1=O)C(C(O2)(C)C)O
Standard InCHI:	InChI=1S/C16H18N2O3/c1-16(2)15(20)14(18-7-3-4-13(18)19)11-8-10(9-17)5-6-12(11)21-16/h5-6,8,14-15,20H,3-4,7H2,1-2H3
Standard InCHIKey:	TVZCRIROJQEVOT-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2041

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	153
0.1-0.2	923
0.2-0.3	2837
0.3-0.4	9561
0.4-0.5	3660
0.5-0.6	11006
0.6-0.7	2678
0.7-0.8	70
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	0.8466	NPC469479
Intermediate Similarity	0.8253	NPC469505
Intermediate Similarity	0.7778	NPC283079
Intermediate Similarity	0.7578	NPC204546
Intermediate Similarity	0.7516	NPC251439
Intermediate Similarity	0.7399	NPC254700
Intermediate Similarity	0.7267	NPC147091
Intermediate Similarity	0.7257	NPC233650
Intermediate Similarity	0.7244	NPC136112
Intermediate Similarity	0.7244	NPC141739
Intermediate Similarity	0.7244	NPC320242
Intermediate Similarity	0.7243	NPC283207
Intermediate Similarity	0.7232	NPC210140
Intermediate Similarity	0.7216	NPC134858
Intermediate Similarity	0.7193	NPC471073
Intermediate Similarity	0.7193	NPC270811
Intermediate Similarity	0.7188	NPC247018
Intermediate Similarity	0.7188	NPC97870
Intermediate Similarity	0.7188	NPC307123
Intermediate Similarity	0.7168	NPC37205
Intermediate Similarity	0.7168	NPC160931
Intermediate Similarity	0.7143	NPC249274
Intermediate Similarity	0.7143	NPC205167
Intermediate Similarity	0.7143	NPC18402
Intermediate Similarity	0.7135	NPC150879
Intermediate Similarity	0.7134	NPC231572
Intermediate Similarity	0.7126	NPC78359
Intermediate Similarity	0.7126	NPC129603
Intermediate Similarity	0.7126	NPC148014
Intermediate Similarity	0.7126	NPC40389
Intermediate Similarity	0.7126	NPC65490
Intermediate Similarity	0.7126	NPC315707
Intermediate Similarity	0.712	NPC315542
Intermediate Similarity	0.7119	NPC186617
Intermediate Similarity	0.7118	NPC103379
Intermediate Similarity	0.7118	NPC477565
Intermediate Similarity	0.7117	NPC106606
Intermediate Similarity	0.7104	NPC474745
Intermediate Similarity	0.7101	NPC476151
Intermediate Similarity	0.7093	NPC26601
Intermediate Similarity	0.7089	NPC218323
Intermediate Similarity	0.7088	NPC474470
Intermediate Similarity	0.7086	NPC92191
Intermediate Similarity	0.7086	NPC59028
Intermediate Similarity	0.7078	NPC321133
Intermediate Similarity	0.7076	NPC274026
Intermediate Similarity	0.7073	NPC231163
Intermediate Similarity	0.7073	NPC318591
Intermediate Similarity	0.7073	NPC193528
Intermediate Similarity	0.7072	NPC2314
Intermediate Similarity	0.7049	NPC474325
Intermediate Similarity	0.7045	NPC472923
Intermediate Similarity	0.7044	NPC473993
Intermediate Similarity	0.7037	NPC266425
Intermediate Similarity	0.7033	NPC304675
Intermediate Similarity	0.7033	NPC475421
Intermediate Similarity	0.7027	NPC102760
Intermediate Similarity	0.7017	NPC470739
Intermediate Similarity	0.7017	NPC477640
Intermediate Similarity	0.7017	NPC225597
Intermediate Similarity	0.7011	NPC220961
Intermediate Similarity	0.7011	NPC99723
Intermediate Similarity	0.7	NPC241055
Intermediate Similarity	0.7	NPC324081
Intermediate Similarity	0.7	NPC266176
Intermediate Similarity	0.7	NPC290759
Intermediate Similarity	0.7	NPC90844
Intermediate Similarity	0.7	NPC95075
Intermediate Similarity	0.7	NPC82533
Intermediate Similarity	0.7	NPC223873
Intermediate Similarity	0.7	NPC253883
Intermediate Similarity	0.7	NPC158148
Remote Similarity	0.6995	NPC237044
Remote Similarity	0.6994	NPC133011
Remote Similarity	0.6994	NPC82285
Remote Similarity	0.6989	NPC474746
Remote Similarity	0.6989	NPC475981
Remote Similarity	0.6983	NPC124657
Remote Similarity	0.6983	NPC471568
Remote Similarity	0.6983	NPC196091
Remote Similarity	0.6983	NPC473693
Remote Similarity	0.6982	NPC189908
Remote Similarity	0.6982	NPC313414
Remote Similarity	0.6975	NPC118419
Remote Similarity	0.6968	NPC237579
Remote Similarity	0.6963	NPC308709
Remote Similarity	0.6961	NPC474475
Remote Similarity	0.6951	NPC109580
Remote Similarity	0.6949	NPC97072
Remote Similarity	0.6949	NPC215829
Remote Similarity	0.6949	NPC4304
Remote Similarity	0.6937	NPC17374
Remote Similarity	0.6935	NPC248642
Remote Similarity	0.6927	NPC231198
Remote Similarity	0.6927	NPC169743
Remote Similarity	0.6927	NPC76116
Remote Similarity	0.6919	NPC167763
Remote Similarity	0.6919	NPC126284
Remote Similarity	0.6919	NPC32154
Remote Similarity	0.6919	NPC470112
Remote Similarity	0.6919	NPC244554
Remote Similarity	0.6919	NPC219162
Remote Similarity	0.6919	NPC470903
Remote Similarity	0.6915	NPC230098
Remote Similarity	0.6914	NPC189266
Remote Similarity	0.6914	NPC207757
Remote Similarity	0.6914	NPC249797
Remote Similarity	0.6914	NPC5238
Remote Similarity	0.6914	NPC39701
Remote Similarity	0.6914	NPC295691
Remote Similarity	0.6914	NPC127674
Remote Similarity	0.6914	NPC172765
Remote Similarity	0.6914	NPC110416
Remote Similarity	0.6914	NPC184026
Remote Similarity	0.6914	NPC276588
Remote Similarity	0.6914	NPC54379
Remote Similarity	0.6914	NPC193949
Remote Similarity	0.6914	NPC278799
Remote Similarity	0.6914	NPC2413
Remote Similarity	0.6914	NPC469817
Remote Similarity	0.6914	NPC204828
Remote Similarity	0.6909	NPC307682
Remote Similarity	0.6906	NPC58766
Remote Similarity	0.6906	NPC164429
Remote Similarity	0.6906	NPC475686
Remote Similarity	0.6906	NPC470324
Remote Similarity	0.6902	NPC241704
Remote Similarity	0.6901	NPC191376
Remote Similarity	0.6901	NPC179825
Remote Similarity	0.6901	NPC321505
Remote Similarity	0.6898	NPC276120
Remote Similarity	0.6898	NPC156576
Remote Similarity	0.6889	NPC329717
Remote Similarity	0.6886	NPC189724
Remote Similarity	0.6886	NPC212850
Remote Similarity	0.6886	NPC83289
Remote Similarity	0.6884	NPC477160
Remote Similarity	0.6882	NPC9373
Remote Similarity	0.6882	NPC185838
Remote Similarity	0.6882	NPC130926
Remote Similarity	0.6875	NPC180756
Remote Similarity	0.6875	NPC323443
Remote Similarity	0.6875	NPC186063
Remote Similarity	0.6872	NPC320104
Remote Similarity	0.6872	NPC293871
Remote Similarity	0.6872	NPC218614
Remote Similarity	0.6872	NPC473502
Remote Similarity	0.6872	NPC124433
Remote Similarity	0.6871	NPC208757
Remote Similarity	0.6871	NPC470392
Remote Similarity	0.6868	NPC474708
Remote Similarity	0.6868	NPC164608
Remote Similarity	0.6868	NPC329911
Remote Similarity	0.6867	NPC252107
Remote Similarity	0.6867	NPC225745
Remote Similarity	0.686	NPC246587
Remote Similarity	0.686	NPC135538
Remote Similarity	0.686	NPC476571
Remote Similarity	0.686	NPC428
Remote Similarity	0.686	NPC147390
Remote Similarity	0.686	NPC24233
Remote Similarity	0.6857	NPC2295
Remote Similarity	0.6857	NPC477564
Remote Similarity	0.6854	NPC166014
Remote Similarity	0.6854	NPC27410
Remote Similarity	0.6851	NPC181653
Remote Similarity	0.6851	NPC100566
Remote Similarity	0.6851	NPC284842
Remote Similarity	0.6851	NPC190332
Remote Similarity	0.6851	NPC252960
Remote Similarity	0.6848	NPC49353
Remote Similarity	0.6848	NPC180647
Remote Similarity	0.6848	NPC11147
Remote Similarity	0.6845	NPC206061
Remote Similarity	0.6845	NPC473007
Remote Similarity	0.6845	NPC299806
Remote Similarity	0.6839	NPC476268
Remote Similarity	0.6837	NPC311357
Remote Similarity	0.6833	NPC276944
Remote Similarity	0.6833	NPC471651
Remote Similarity	0.6833	NPC35345
Remote Similarity	0.6833	NPC238530
Remote Similarity	0.6833	NPC232514
Remote Similarity	0.6831	NPC476331
Remote Similarity	0.6824	NPC136951
Remote Similarity	0.6824	NPC97004
Remote Similarity	0.6824	NPC161155
Remote Similarity	0.6824	NPC125852
Remote Similarity	0.6821	NPC475654
Remote Similarity	0.6818	NPC78733
Remote Similarity	0.6818	NPC244112
Remote Similarity	0.6818	NPC319320
Remote Similarity	0.6818	NPC287757
Remote Similarity	0.6813	NPC83198
Remote Similarity	0.6813	NPC160570
Remote Similarity	0.6813	NPC475845
Remote Similarity	0.6813	NPC204908
Remote Similarity	0.6811	NPC32064
Remote Similarity	0.6811	NPC283999
Remote Similarity	0.6809	NPC262725

Drug Structure

NPD2041 OpenBabel08211701392D 22 24 0 0 1 0 0 0 0 0999 V2000 0.1589 1.2071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7899 0.8827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 -1.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 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 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5116 -1.0933 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 0.0000 -3.0000 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 0.0000 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7026 -2.4945 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 1.7321 0.0000 0.0000 C 0 0 3 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 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9595 -3.1637 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 2.5981 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 13 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 12 1 0 0 0 0 7 18 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 10 1 0 0 0 0 9 17 3 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 21 1 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 20 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC000483
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	443423
ChEBI
CAS Number

Drug Properties

Molecular Weight	286.13
ALogP	-0.9628
MLogP	2.67
XLogP	1.041
HDA	4
HBD	1
Rotatable Bonds	4
TPSA	73.56
RO5 Violation	0