NPASS drugs

Drug Information

Drug ID:	NPD706
Drug Name:	Peldesine
Molecular Formula:	C12H11N5O
Canonical SMILES:	N=c1nc(O)c2c([nH]1)c(c[nH]2)Cc1cccnc1
Standard InCHI:	InChI=1S/C12H11N5O/c13-12-16-9-8(4-7-2-1-3-14-5-7)6-15-10(9)11(18)17-12/h1-3,5-6,15H,4H2,(H3,13,16,17,18)
Standard InCHIKey:	DOHVAKFYAHLCJP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD706

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	439
0.1-0.2	5682
0.2-0.3	10419
0.3-0.4	9672
0.4-0.5	2114
0.5-0.6	1312
0.6-0.7	1040
0.7-0.8	209
0.8-0.85	3
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	0.8371	NPC48938
Intermediate Similarity	0.815	NPC162268
Intermediate Similarity	0.8035	NPC131718
Intermediate Similarity	0.7923	NPC284678
Intermediate Similarity	0.7884	NPC242209
Intermediate Similarity	0.7861	NPC141353
Intermediate Similarity	0.7841	NPC102423
Intermediate Similarity	0.7829	NPC122141
Intermediate Similarity	0.7829	NPC470204
Intermediate Similarity	0.7816	NPC212742
Intermediate Similarity	0.7801	NPC192315
Intermediate Similarity	0.7784	NPC15102
Intermediate Similarity	0.7784	NPC470203
Intermediate Similarity	0.776	NPC476167
Intermediate Similarity	0.7754	NPC472289
Intermediate Similarity	0.7753	NPC49217
Intermediate Similarity	0.7727	NPC279918
Intermediate Similarity	0.7725	NPC324149
Intermediate Similarity	0.7684	NPC282231
Intermediate Similarity	0.7684	NPC225018
Intermediate Similarity	0.765	NPC471603
Intermediate Similarity	0.7632	NPC477166
Intermediate Similarity	0.7632	NPC304187
Intermediate Similarity	0.7582	NPC313791
Intermediate Similarity	0.7563	NPC470500
Intermediate Similarity	0.7563	NPC470505
Intermediate Similarity	0.7558	NPC143872
Intermediate Similarity	0.7556	NPC49954
Intermediate Similarity	0.7556	NPC474561
Intermediate Similarity	0.7556	NPC54988
Intermediate Similarity	0.7539	NPC473342
Intermediate Similarity	0.7539	NPC477167
Intermediate Similarity	0.7527	NPC314394
Intermediate Similarity	0.7526	NPC265576
Intermediate Similarity	0.7525	NPC282247
Intermediate Similarity	0.7514	NPC63751
Intermediate Similarity	0.75	NPC159856
Intermediate Similarity	0.7472	NPC230869
Intermediate Similarity	0.7463	NPC5145
Intermediate Similarity	0.7459	NPC59269
Intermediate Similarity	0.7444	NPC194640
Intermediate Similarity	0.7443	NPC25008
Intermediate Similarity	0.7443	NPC469763
Intermediate Similarity	0.7443	NPC73952
Intermediate Similarity	0.7443	NPC469765
Intermediate Similarity	0.7443	NPC259644
Intermediate Similarity	0.7443	NPC469760
Intermediate Similarity	0.7443	NPC469786
Intermediate Similarity	0.7436	NPC212213
Intermediate Similarity	0.7414	NPC469811
Intermediate Similarity	0.7401	NPC70922
Intermediate Similarity	0.7401	NPC211572
Intermediate Similarity	0.7401	NPC80597
Intermediate Similarity	0.7401	NPC75540
Intermediate Similarity	0.7401	NPC212376
Intermediate Similarity	0.7394	NPC220765
Intermediate Similarity	0.7387	NPC475070
Intermediate Similarity	0.7371	NPC282531
Intermediate Similarity	0.7371	NPC321911
Intermediate Similarity	0.7368	NPC130570
Intermediate Similarity	0.7363	NPC160105
Intermediate Similarity	0.736	NPC19872
Intermediate Similarity	0.736	NPC469785
Intermediate Similarity	0.7356	NPC63545
Intermediate Similarity	0.7354	NPC204717
Intermediate Similarity	0.7337	NPC470498
Intermediate Similarity	0.733	NPC105818
Intermediate Similarity	0.733	NPC24678
Intermediate Similarity	0.733	NPC46580
Intermediate Similarity	0.7318	NPC469762
Intermediate Similarity	0.7316	NPC314002
Intermediate Similarity	0.7314	NPC201380
Intermediate Similarity	0.7314	NPC179787
Intermediate Similarity	0.7304	NPC128084
Intermediate Similarity	0.7299	NPC204141
Intermediate Similarity	0.7299	NPC314372
Intermediate Similarity	0.7297	NPC314603
Intermediate Similarity	0.7286	NPC473761
Intermediate Similarity	0.7283	NPC190296
Intermediate Similarity	0.7278	NPC92796
Intermediate Similarity	0.7278	NPC135141
Intermediate Similarity	0.7277	NPC62749
Intermediate Similarity	0.7277	NPC171171
Intermediate Similarity	0.7273	NPC184964
Intermediate Similarity	0.7273	NPC248454
Intermediate Similarity	0.7273	NPC303820
Intermediate Similarity	0.7273	NPC106771
Intermediate Similarity	0.7273	NPC96890
Intermediate Similarity	0.7273	NPC205254
Intermediate Similarity	0.7273	NPC23420
Intermediate Similarity	0.7264	NPC475288
Intermediate Similarity	0.726	NPC295452
Intermediate Similarity	0.726	NPC171393
Intermediate Similarity	0.7259	NPC239954
Intermediate Similarity	0.7253	NPC97367
Intermediate Similarity	0.7253	NPC476118
Intermediate Similarity	0.7253	NPC311276
Intermediate Similarity	0.7253	NPC317105
Intermediate Similarity	0.725	NPC245816
Intermediate Similarity	0.725	NPC476138
Intermediate Similarity	0.7249	NPC307191
Intermediate Similarity	0.7249	NPC233936
Intermediate Similarity	0.7247	NPC325903
Intermediate Similarity	0.7241	NPC80596
Intermediate Similarity	0.7236	NPC94211
Intermediate Similarity	0.7236	NPC475935
Intermediate Similarity	0.7236	NPC52909
Intermediate Similarity	0.7234	NPC42979
Intermediate Similarity	0.7231	NPC198673
Intermediate Similarity	0.7228	NPC473362
Intermediate Similarity	0.7228	NPC166492
Intermediate Similarity	0.7222	NPC475870
Intermediate Similarity	0.7219	NPC224764
Intermediate Similarity	0.7193	NPC125746
Intermediate Similarity	0.7189	NPC164664
Intermediate Similarity	0.7186	NPC470497
Intermediate Similarity	0.7179	NPC99666
Intermediate Similarity	0.7173	NPC165495
Intermediate Similarity	0.7172	NPC470499
Intermediate Similarity	0.7171	NPC54981
Intermediate Similarity	0.7169	NPC306397
Intermediate Similarity	0.7166	NPC317054
Intermediate Similarity	0.715	NPC232727
Intermediate Similarity	0.7143	NPC25899
Intermediate Similarity	0.7135	NPC188387
Intermediate Similarity	0.7135	NPC163421
Intermediate Similarity	0.7129	NPC473376
Intermediate Similarity	0.7127	NPC236711
Intermediate Similarity	0.7121	NPC77555
Intermediate Similarity	0.712	NPC163055
Intermediate Similarity	0.7115	NPC8022
Intermediate Similarity	0.7115	NPC470799
Intermediate Similarity	0.7114	NPC57398
Intermediate Similarity	0.7108	NPC266249
Intermediate Similarity	0.7107	NPC133366
Intermediate Similarity	0.7104	NPC253687
Intermediate Similarity	0.7104	NPC48192
Intermediate Similarity	0.7101	NPC256893
Intermediate Similarity	0.7101	NPC101165
Intermediate Similarity	0.71	NPC176538
Intermediate Similarity	0.71	NPC121772
Intermediate Similarity	0.7098	NPC94752
Intermediate Similarity	0.7098	NPC474707
Intermediate Similarity	0.7097	NPC194411
Intermediate Similarity	0.7093	NPC105127
Intermediate Similarity	0.709	NPC473380
Intermediate Similarity	0.709	NPC240088
Intermediate Similarity	0.7085	NPC168911
Intermediate Similarity	0.7083	NPC108011
Intermediate Similarity	0.7083	NPC228835
Intermediate Similarity	0.7079	NPC200836
Intermediate Similarity	0.7079	NPC53144
Intermediate Similarity	0.7079	NPC288445
Intermediate Similarity	0.7077	NPC95783
Intermediate Similarity	0.7074	NPC203468
Intermediate Similarity	0.7074	NPC149155
Intermediate Similarity	0.7074	NPC110500
Intermediate Similarity	0.707	NPC156003
Intermediate Similarity	0.7068	NPC161887
Intermediate Similarity	0.7066	NPC212125
Intermediate Similarity	0.7065	NPC478184
Intermediate Similarity	0.7062	NPC317030
Intermediate Similarity	0.7062	NPC17059
Intermediate Similarity	0.7062	NPC278434
Intermediate Similarity	0.7062	NPC204565
Intermediate Similarity	0.7059	NPC158129
Intermediate Similarity	0.7056	NPC474177
Intermediate Similarity	0.7053	NPC72980
Intermediate Similarity	0.7053	NPC215795
Intermediate Similarity	0.7053	NPC176199
Intermediate Similarity	0.7053	NPC11126
Intermediate Similarity	0.7053	NPC126709
Intermediate Similarity	0.7053	NPC248041
Intermediate Similarity	0.7053	NPC283219
Intermediate Similarity	0.7043	NPC78020
Intermediate Similarity	0.7043	NPC201700
Intermediate Similarity	0.7043	NPC317430
Intermediate Similarity	0.7042	NPC229893
Intermediate Similarity	0.7039	NPC123839
Intermediate Similarity	0.7037	NPC150048
Intermediate Similarity	0.7037	NPC203754
Intermediate Similarity	0.7037	NPC267885
Intermediate Similarity	0.7035	NPC328029
Intermediate Similarity	0.7035	NPC96102
Intermediate Similarity	0.7033	NPC129721
Intermediate Similarity	0.703	NPC211813
Intermediate Similarity	0.7028	NPC473317
Intermediate Similarity	0.7028	NPC470502
Intermediate Similarity	0.7027	NPC39092
Intermediate Similarity	0.7027	NPC17751
Intermediate Similarity	0.7027	NPC280864
Intermediate Similarity	0.7027	NPC471178
Intermediate Similarity	0.7026	NPC173028
Intermediate Similarity	0.7026	NPC213629
Intermediate Similarity	0.7026	NPC65215
Intermediate Similarity	0.7024	NPC71238
Intermediate Similarity	0.7022	NPC471957
Intermediate Similarity	0.702	NPC202812
Intermediate Similarity	0.7016	NPC24864
Intermediate Similarity	0.7011	NPC124542

Drug Structure

NPD706 OpenBabel08201723412D 22 24 0 0 0 0 0 0 0 0999 V2000 3.4022 -1.1840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0932 -0.2330 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3804 -1.3920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 1.4612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7405 0.3023 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 2.5827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7624 0.5102 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4752 1.6691 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 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0495 -0.6488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0739 2.4781 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 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 -0.8660 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4048 3.2213 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 7 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 7 2 0 0 0 0 5 14 1 0 0 0 0 6 8 2 0 0 0 0 6 15 1 0 0 0 0 8 9 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 10 11 1 0 0 0 0 10 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000064; DNC002555
DrugBank	DB02568
ChEMBL	CHEMBL311300
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	60817
ChEBI
CAS Number

Drug Properties

Molecular Weight	241.10
ALogP	-0.6502
MLogP	2.12
XLogP	1.288
HDA	6
HBD	4
Rotatable Bonds	3
TPSA	97.15
RO5 Violation	0