NPASS drugs

Drug Information

Drug ID:	NPD276
Drug Name:
Molecular Formula:	C10H14N2O4
Canonical SMILES:	NCc1[nH]cc(c1CC(=O)O)CCC(=O)O
Standard InCHI:	InChI=1S/C10H14N2O4/c11-4-8-7(3-10(15)16)6(5-12-8)1-2-9(13)14/h5,12H,1-4,11H2,(H,13,14)(H,15,16)
Standard InCHIKey:	QSHWIQZFGQKFMA-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD276

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	191
0.1-0.2	1841
0.2-0.3	11449
0.3-0.4	12766
0.4-0.5	2059
0.5-0.6	1468
0.6-0.7	971
0.7-0.8	132
0.8-0.85	12
0.85-0.9	1
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	0.8528	NPC111275
Intermediate Similarity	0.8385	NPC78020
Intermediate Similarity	0.8293	NPC203468
Intermediate Similarity	0.8293	NPC110500
Intermediate Similarity	0.8293	NPC149155
Intermediate Similarity	0.8253	NPC55772
Intermediate Similarity	0.8253	NPC283219
Intermediate Similarity	0.8242	NPC267885
Intermediate Similarity	0.8144	NPC248041
Intermediate Similarity	0.8144	NPC126709
Intermediate Similarity	0.807	NPC62749
Intermediate Similarity	0.807	NPC315555
Intermediate Similarity	0.8061	NPC302647
Intermediate Similarity	0.7965	NPC235684
Intermediate Similarity	0.787	NPC84827
Intermediate Similarity	0.787	NPC145885
Intermediate Similarity	0.787	NPC14113
Intermediate Similarity	0.7836	NPC71037
Intermediate Similarity	0.7771	NPC321708
Intermediate Similarity	0.7735	NPC213308
Intermediate Similarity	0.7719	NPC213468
Intermediate Similarity	0.7714	NPC278434
Intermediate Similarity	0.7701	NPC311282
Intermediate Similarity	0.7661	NPC217372
Intermediate Similarity	0.7661	NPC15573
Intermediate Similarity	0.7661	NPC183662
Intermediate Similarity	0.7654	NPC202812
Intermediate Similarity	0.7637	NPC315491
Intermediate Similarity	0.7637	NPC45459
Intermediate Similarity	0.7627	NPC154339
Intermediate Similarity	0.7627	NPC83111
Intermediate Similarity	0.7616	NPC219336
Intermediate Similarity	0.7598	NPC88315
Intermediate Similarity	0.7576	NPC230869
Intermediate Similarity	0.756	NPC326479
Intermediate Similarity	0.753	NPC279918
Intermediate Similarity	0.7527	NPC67288
Intermediate Similarity	0.7527	NPC131887
Intermediate Similarity	0.7514	NPC179701
Intermediate Similarity	0.75	NPC267343
Intermediate Similarity	0.7486	NPC469358
Intermediate Similarity	0.7486	NPC293917
Intermediate Similarity	0.7485	NPC26491
Intermediate Similarity	0.7485	NPC282231
Intermediate Similarity	0.7473	NPC262898
Intermediate Similarity	0.7473	NPC227582
Intermediate Similarity	0.7473	NPC156704
Intermediate Similarity	0.7473	NPC473376
Intermediate Similarity	0.747	NPC474492
Intermediate Similarity	0.7468	NPC322488
Intermediate Similarity	0.7459	NPC476073
Intermediate Similarity	0.7456	NPC160105
Intermediate Similarity	0.7425	NPC131718
Intermediate Similarity	0.7423	NPC471655
Intermediate Similarity	0.7416	NPC17059
Intermediate Similarity	0.7412	NPC46359
Intermediate Similarity	0.7394	NPC88008
Intermediate Similarity	0.7389	NPC138370
Intermediate Similarity	0.7377	NPC272483
Intermediate Similarity	0.7374	NPC213629
Intermediate Similarity	0.7366	NPC476874
Intermediate Similarity	0.7353	NPC474561
Intermediate Similarity	0.7353	NPC54988
Intermediate Similarity	0.7353	NPC49954
Intermediate Similarity	0.7351	NPC252338
Intermediate Similarity	0.7345	NPC228835
Intermediate Similarity	0.7337	NPC194640
Intermediate Similarity	0.7333	NPC469763
Intermediate Similarity	0.7333	NPC469765
Intermediate Similarity	0.7333	NPC469786
Intermediate Similarity	0.7333	NPC25008
Intermediate Similarity	0.7333	NPC73952
Intermediate Similarity	0.7333	NPC259644
Intermediate Similarity	0.7333	NPC469760
Intermediate Similarity	0.733	NPC82370
Intermediate Similarity	0.7321	NPC100104
Intermediate Similarity	0.7321	NPC470680
Intermediate Similarity	0.7316	NPC478158
Intermediate Similarity	0.7314	NPC11126
Intermediate Similarity	0.731	NPC63751
Intermediate Similarity	0.7306	NPC478157
Intermediate Similarity	0.7305	NPC469762
Intermediate Similarity	0.7289	NPC70922
Intermediate Similarity	0.7289	NPC33229
Intermediate Similarity	0.7289	NPC211572
Intermediate Similarity	0.7289	NPC80597
Intermediate Similarity	0.7289	NPC75540
Intermediate Similarity	0.7289	NPC212376
Intermediate Similarity	0.7283	NPC314603
Intermediate Similarity	0.7273	NPC469896
Intermediate Similarity	0.7247	NPC165495
Intermediate Similarity	0.7246	NPC469785
Intermediate Similarity	0.7243	NPC171317
Intermediate Similarity	0.7235	NPC102423
Intermediate Similarity	0.7235	NPC274981
Intermediate Similarity	0.7235	NPC311276
Intermediate Similarity	0.7225	NPC287795
Intermediate Similarity	0.7204	NPC74413
Intermediate Similarity	0.7202	NPC212742
Intermediate Similarity	0.7193	NPC233380
Intermediate Similarity	0.7178	NPC314372
Intermediate Similarity	0.7167	NPC94752
Intermediate Similarity	0.7166	NPC470497
Intermediate Similarity	0.7165	NPC54744
Intermediate Similarity	0.7165	NPC229348
Intermediate Similarity	0.716	NPC190296
Intermediate Similarity	0.7151	NPC470499
Intermediate Similarity	0.7151	NPC41717
Intermediate Similarity	0.7135	NPC11445
Intermediate Similarity	0.7128	NPC474412
Intermediate Similarity	0.7111	NPC188387
Intermediate Similarity	0.7111	NPC15102
Intermediate Similarity	0.7111	NPC163421
Intermediate Similarity	0.7111	NPC314002
Intermediate Similarity	0.7107	NPC281049
Intermediate Similarity	0.71	NPC229893
Intermediate Similarity	0.7095	NPC220765
Intermediate Similarity	0.709	NPC260900
Intermediate Similarity	0.709	NPC193761
Intermediate Similarity	0.7088	NPC175474
Intermediate Similarity	0.7088	NPC209917
Intermediate Similarity	0.7085	NPC60621
Intermediate Similarity	0.7083	NPC476524
Intermediate Similarity	0.7081	NPC157828
Intermediate Similarity	0.7081	NPC195239
Intermediate Similarity	0.7073	NPC159856
Intermediate Similarity	0.7062	NPC248454
Intermediate Similarity	0.7062	NPC59269
Intermediate Similarity	0.7056	NPC204717
Intermediate Similarity	0.7053	NPC476098
Intermediate Similarity	0.7045	NPC469938
Intermediate Similarity	0.7035	NPC162268
Intermediate Similarity	0.7033	NPC46580
Intermediate Similarity	0.7031	NPC54420
Intermediate Similarity	0.7029	NPC262338
Intermediate Similarity	0.7027	NPC473821
Intermediate Similarity	0.7026	NPC118940
Intermediate Similarity	0.7026	NPC207020
Intermediate Similarity	0.7026	NPC75634
Intermediate Similarity	0.7021	NPC100321
Intermediate Similarity	0.7006	NPC473878
Intermediate Similarity	0.7006	NPC476419
Intermediate Similarity	0.7005	NPC74153
Intermediate Similarity	0.7	NPC475870
Intermediate Similarity	0.7	NPC57398
Remote Similarity	0.6995	NPC75544
Remote Similarity	0.6995	NPC171787
Remote Similarity	0.6994	NPC42372
Remote Similarity	0.6989	NPC276517
Remote Similarity	0.6989	NPC477976
Remote Similarity	0.6989	NPC313791
Remote Similarity	0.6988	NPC100726
Remote Similarity	0.6985	NPC74360
Remote Similarity	0.6978	NPC171171
Remote Similarity	0.6968	NPC477044
Remote Similarity	0.6968	NPC477041
Remote Similarity	0.6968	NPC473640
Remote Similarity	0.6966	NPC184964
Remote Similarity	0.6966	NPC64436
Remote Similarity	0.6959	NPC162860
Remote Similarity	0.6957	NPC314333
Remote Similarity	0.6957	NPC329858
Remote Similarity	0.6954	NPC313640
Remote Similarity	0.6952	NPC292361
Remote Similarity	0.695	NPC276657
Remote Similarity	0.6949	NPC139763
Remote Similarity	0.6947	NPC475506
Remote Similarity	0.6946	NPC123906
Remote Similarity	0.6944	NPC233936
Remote Similarity	0.6939	NPC219087
Remote Similarity	0.6936	NPC40779
Remote Similarity	0.6935	NPC264285
Remote Similarity	0.6931	NPC241024
Remote Similarity	0.6931	NPC477045
Remote Similarity	0.6927	NPC248462
Remote Similarity	0.6927	NPC477043
Remote Similarity	0.6923	NPC280290
Remote Similarity	0.6923	NPC99939
Remote Similarity	0.6923	NPC308931
Remote Similarity	0.6923	NPC251391
Remote Similarity	0.6919	NPC36405
Remote Similarity	0.6915	NPC141454
Remote Similarity	0.6914	NPC201700
Remote Similarity	0.6911	NPC155143
Remote Similarity	0.6907	NPC266249
Remote Similarity	0.6907	NPC258062
Remote Similarity	0.6907	NPC127677
Remote Similarity	0.6906	NPC48938
Remote Similarity	0.6906	NPC163055
Remote Similarity	0.6905	NPC24678
Remote Similarity	0.6905	NPC105818
Remote Similarity	0.6894	NPC96102
Remote Similarity	0.6891	NPC82053
Remote Similarity	0.6889	NPC91179
Remote Similarity	0.6888	NPC72956
Remote Similarity	0.6886	NPC471957
Remote Similarity	0.6884	NPC472285
Remote Similarity	0.6882	NPC99666
Remote Similarity	0.6882	NPC55493
Remote Similarity	0.6881	NPC16352

Drug Structure

NPD276 OpenBabel08201723122D 21 21 0 0 0 0 0 0 0 0999 V2000 -1.8968 1.7601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4901 2.6736 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5691 -0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -1.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3090 0.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6180 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -0.5878 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0779 3.4826 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 0.3601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -2.0878 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 -1.6711 4.3962 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0724 3.3781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2633 0.0511 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1043 1.3383 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9230 -1.5878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 -3.0878 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9511 -0.3090 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6602 4.1871 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8475 2.0074 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 9 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 12 19 1 0 0 0 0 14 20 1 0 0 0 0 16 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC002484
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	1021
ChEBI
CAS Number

Drug Properties

Molecular Weight	226.10
ALogP	-1.5063
MLogP	1.9
XLogP	-1.064
HDA	6
HBD	4
Rotatable Bonds	9
TPSA	116.41
RO5 Violation	0