NPASS drugs

Drug Information

Drug ID:	NPD2127
Drug Name:	DF-1012
Molecular Formula:	C16H20N4O
Canonical SMILES:	CN1C2CCC1CC(C2)N=C(c1c[nH]c2c1cccn2)O
Standard InCHI:	InChI=1S/C16H20N4O/c1-20-11-4-5-12(20)8-10(7-11)19-16(21)14-9-18-15-13(14)3-2-6-17-15/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,18)(H,19,21)
Standard InCHIKey:	STKDYVJHOZZQEH-UHFFFAOYSA-N
Max Developmental Stage:	Suspended
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2127

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	424
0.1-0.2	5101
0.2-0.3	11976
0.3-0.4	8808
0.4-0.5	2275
0.5-0.6	1492
0.6-0.7	764
0.7-0.8	50
0.8-0.85	0
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	0.7864	NPC130570
Intermediate Similarity	0.7831	NPC472289
Intermediate Similarity	0.7635	NPC471603
Intermediate Similarity	0.7433	NPC317054
Intermediate Similarity	0.7427	NPC282247
Intermediate Similarity	0.7418	NPC131718
Intermediate Similarity	0.7351	NPC49217
Intermediate Similarity	0.7337	NPC162268
Intermediate Similarity	0.7252	NPC295452
Intermediate Similarity	0.7252	NPC39092
Intermediate Similarity	0.7252	NPC171393
Intermediate Similarity	0.7243	NPC102423
Intermediate Similarity	0.7196	NPC313791
Intermediate Similarity	0.7176	NPC107160
Intermediate Similarity	0.7174	NPC92796
Intermediate Similarity	0.7174	NPC135141
Intermediate Similarity	0.7167	NPC282531
Intermediate Similarity	0.7128	NPC15102
Intermediate Similarity	0.712	NPC212742
Intermediate Similarity	0.7112	NPC41333
Intermediate Similarity	0.7097	NPC124542
Intermediate Similarity	0.7097	NPC59779
Intermediate Similarity	0.7097	NPC471177
Intermediate Similarity	0.709	NPC164664
Intermediate Similarity	0.7065	NPC242209
Intermediate Similarity	0.7053	NPC476686
Intermediate Similarity	0.7053	NPC105758
Intermediate Similarity	0.7053	NPC476688
Intermediate Similarity	0.7049	NPC469760
Intermediate Similarity	0.7049	NPC469763
Intermediate Similarity	0.7049	NPC73952
Intermediate Similarity	0.7049	NPC469765
Intermediate Similarity	0.7049	NPC259644
Intermediate Similarity	0.7049	NPC469786
Intermediate Similarity	0.7049	NPC25008
Intermediate Similarity	0.7037	NPC278874
Intermediate Similarity	0.7033	NPC105818
Intermediate Similarity	0.7033	NPC24678
Intermediate Similarity	0.7032	NPC69843
Intermediate Similarity	0.7026	NPC48938
Intermediate Similarity	0.7011	NPC212376
Intermediate Similarity	0.7011	NPC80597
Intermediate Similarity	0.7011	NPC75540
Intermediate Similarity	0.7011	NPC70922
Intermediate Similarity	0.7011	NPC211572
Intermediate Similarity	0.701	NPC16659
Intermediate Similarity	0.7005	NPC470203
Intermediate Similarity	0.7	NPC477166
Intermediate Similarity	0.7	NPC304187
Intermediate Similarity	0.7	NPC54981
Remote Similarity	0.6995	NPC59269
Remote Similarity	0.6995	NPC265576
Remote Similarity	0.6994	NPC471322
Remote Similarity	0.699	NPC472294
Remote Similarity	0.6986	NPC156003
Remote Similarity	0.6968	NPC476118
Remote Similarity	0.6959	NPC265710
Remote Similarity	0.6952	NPC470204
Remote Similarity	0.6931	NPC471178
Remote Similarity	0.693	NPC250178
Remote Similarity	0.6919	NPC171171
Remote Similarity	0.6916	NPC476041
Remote Similarity	0.6916	NPC304926
Remote Similarity	0.6914	NPC62151
Remote Similarity	0.6907	NPC473380
Remote Similarity	0.6907	NPC240088
Remote Similarity	0.6906	NPC314372
Remote Similarity	0.6906	NPC159856
Remote Similarity	0.6895	NPC160105
Remote Similarity	0.6895	NPC474561
Remote Similarity	0.6895	NPC49954
Remote Similarity	0.6893	NPC469308
Remote Similarity	0.689	NPC166492
Remote Similarity	0.689	NPC473362
Remote Similarity	0.6888	NPC477891
Remote Similarity	0.6882	NPC469785
Remote Similarity	0.6878	NPC97367
Remote Similarity	0.6878	NPC311276
Remote Similarity	0.6875	NPC475070
Remote Similarity	0.686	NPC306397
Remote Similarity	0.686	NPC212125
Remote Similarity	0.6857	NPC314646
Remote Similarity	0.6857	NPC116555
Remote Similarity	0.6857	NPC71238
Remote Similarity	0.6856	NPC203754
Remote Similarity	0.6856	NPC150048
Remote Similarity	0.6845	NPC469762
Remote Similarity	0.6839	NPC208060
Remote Similarity	0.6839	NPC314603
Remote Similarity	0.6832	NPC473342
Remote Similarity	0.6832	NPC324149
Remote Similarity	0.6832	NPC477167
Remote Similarity	0.6825	NPC282231
Remote Similarity	0.6823	NPC194411
Remote Similarity	0.6818	NPC204717
Remote Similarity	0.6816	NPC95783
Remote Similarity	0.6811	NPC469975
Remote Similarity	0.6811	NPC470233
Remote Similarity	0.6809	NPC230869
Remote Similarity	0.6806	NPC98187
Remote Similarity	0.6802	NPC116622
Remote Similarity	0.68	NPC324611
Remote Similarity	0.6796	NPC190296
Remote Similarity	0.6794	NPC473376
Remote Similarity	0.6789	NPC194640
Remote Similarity	0.6788	NPC89562
Remote Similarity	0.6786	NPC176199
Remote Similarity	0.6786	NPC215795
Remote Similarity	0.6784	NPC314002
Remote Similarity	0.6776	NPC143872
Remote Similarity	0.6772	NPC279918
Remote Similarity	0.6771	NPC63751
Remote Similarity	0.6771	NPC317430
Remote Similarity	0.6768	NPC220765
Remote Similarity	0.6763	NPC471313
Remote Similarity	0.6763	NPC471311
Remote Similarity	0.6762	NPC475288
Remote Similarity	0.6757	NPC53947
Remote Similarity	0.6749	NPC99666
Remote Similarity	0.6737	NPC224632
Remote Similarity	0.6737	NPC63109
Remote Similarity	0.6736	NPC222174
Remote Similarity	0.6734	NPC284678
Remote Similarity	0.6721	NPC204141
Remote Similarity	0.6718	NPC37423
Remote Similarity	0.6718	NPC275305
Remote Similarity	0.6716	NPC46580
Remote Similarity	0.6709	NPC150447
Remote Similarity	0.6709	NPC74619
Remote Similarity	0.6705	NPC101165
Remote Similarity	0.6702	NPC40779
Remote Similarity	0.6702	NPC476446
Remote Similarity	0.6702	NPC78375
Remote Similarity	0.6702	NPC469813
Remote Similarity	0.6701	NPC141377
Remote Similarity	0.67	NPC188387
Remote Similarity	0.67	NPC163421
Remote Similarity	0.6699	NPC77555
Remote Similarity	0.6696	NPC21461
Remote Similarity	0.6686	NPC27740
Remote Similarity	0.6685	NPC288838
Remote Similarity	0.6684	NPC201700
Remote Similarity	0.6684	NPC122141
Remote Similarity	0.6684	NPC280852
Remote Similarity	0.6683	NPC321708
Remote Similarity	0.6683	NPC106771
Remote Similarity	0.6683	NPC213629
Remote Similarity	0.6683	NPC303820
Remote Similarity	0.6683	NPC205254
Remote Similarity	0.6683	NPC23420
Remote Similarity	0.6682	NPC320968
Remote Similarity	0.6682	NPC267811
Remote Similarity	0.6667	NPC476116
Remote Similarity	0.6667	NPC272174
Remote Similarity	0.6667	NPC129721
Remote Similarity	0.6667	NPC313730
Remote Similarity	0.6667	NPC103687
Remote Similarity	0.6667	NPC250835
Remote Similarity	0.6667	NPC132631
Remote Similarity	0.6667	NPC131887
Remote Similarity	0.6651	NPC94211
Remote Similarity	0.6651	NPC475935
Remote Similarity	0.6651	NPC52909
Remote Similarity	0.665	NPC184964
Remote Similarity	0.665	NPC96890
Remote Similarity	0.665	NPC68354
Remote Similarity	0.6649	NPC477815
Remote Similarity	0.6647	NPC245244
Remote Similarity	0.6647	NPC146373
Remote Similarity	0.6647	NPC166424
Remote Similarity	0.6637	NPC6215
Remote Similarity	0.6637	NPC323244
Remote Similarity	0.6636	NPC473317
Remote Similarity	0.6633	NPC233936
Remote Similarity	0.6633	NPC144114
Remote Similarity	0.6632	NPC125659
Remote Similarity	0.6632	NPC168702
Remote Similarity	0.6632	NPC34300
Remote Similarity	0.6632	NPC54988
Remote Similarity	0.663	NPC73767
Remote Similarity	0.663	NPC110126
Remote Similarity	0.6622	NPC160666
Remote Similarity	0.6621	NPC48317
Remote Similarity	0.662	NPC477610
Remote Similarity	0.662	NPC314957
Remote Similarity	0.662	NPC476465
Remote Similarity	0.6619	NPC193761
Remote Similarity	0.6617	NPC280290
Remote Similarity	0.6614	NPC141353
Remote Similarity	0.6608	NPC182570
Remote Similarity	0.6608	NPC265605
Remote Similarity	0.6608	NPC48564
Remote Similarity	0.6606	NPC477114
Remote Similarity	0.6593	NPC469779
Remote Similarity	0.6593	NPC469768
Remote Similarity	0.6593	NPC469780
Remote Similarity	0.6593	NPC469761
Remote Similarity	0.6593	NPC469783
Remote Similarity	0.6593	NPC328924
Remote Similarity	0.6593	NPC469784

Drug Structure

NPD2127 OpenBabel08211701392D 23 26 0 0 1 0 0 0 0 0999 V2000 -0.8105 -1.2820 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 -1.7311 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5706 0.6148 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1584 -0.1942 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5676 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1458 -0.2365 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9084 -1.2862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5625 -0.7742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2743 -0.9450 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.6195 0.3058 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -2.5706 -1.0032 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.9101 -1.2526 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5484 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9101 -0.2957 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 -2.4585 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7388 0.1828 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 -0.3446 -3.1696 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6195 -0.6942 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2317 -2.6574 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 0.9101 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7942 -1.8832 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 6 1 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 14 2 0 0 0 0 9 18 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 3 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 21 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005572
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	284.16
ALogP	-1.8018
MLogP	2.67
XLogP	2.259
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	64.51
RO5 Violation	0