NPASS drugs

Drug Information

Drug ID:	NPD1333
Drug Name:	sotirimod (actinic keratosis), 3M/Meda
Molecular Formula:	C14H17N5
Canonical SMILES:	CC(Cn1c(C)nc2c1c1ncccc1[nH]c2=N)C
Standard InCHI:	InChI=1S/C14H17N5/c1-8(2)7-19-9(3)17-12-13(19)11-10(18-14(12)15)5-4-6-16-11/h4-6,8H,7H2,1-3H3,(H2,15,18)
Standard InCHIKey:	ZXBCLVSLRUWISJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 3
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1333

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	1396
0.1-0.2	12061
0.2-0.3	12359
0.3-0.4	2144
0.4-0.5	1333
0.5-0.6	1146
0.6-0.7	410
0.7-0.8	40
0.8-0.85	1
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	0.8434	NPC317054
Intermediate Similarity	0.7892	NPC470204
Intermediate Similarity	0.7866	NPC120070
Intermediate Similarity	0.7844	NPC253687
Intermediate Similarity	0.7844	NPC470203
Intermediate Similarity	0.7821	NPC216159
Intermediate Similarity	0.7758	NPC476219
Intermediate Similarity	0.7669	NPC114209
Intermediate Similarity	0.7574	NPC122141
Intermediate Similarity	0.7545	NPC476297
Intermediate Similarity	0.7515	NPC300238
Intermediate Similarity	0.7455	NPC179787
Intermediate Similarity	0.7455	NPC201380
Intermediate Similarity	0.7447	NPC469308
Intermediate Similarity	0.7427	NPC225018
Intermediate Similarity	0.741	NPC321911
Intermediate Similarity	0.7394	NPC63545
Intermediate Similarity	0.7349	NPC469811
Intermediate Similarity	0.7322	NPC472289
Intermediate Similarity	0.7321	NPC470233
Intermediate Similarity	0.7278	NPC307191
Intermediate Similarity	0.7262	NPC40070
Intermediate Similarity	0.7247	NPC280852
Intermediate Similarity	0.7246	NPC470111
Intermediate Similarity	0.7229	NPC204141
Intermediate Similarity	0.7212	NPC42483
Intermediate Similarity	0.7202	NPC282531
Intermediate Similarity	0.7198	NPC108011
Intermediate Similarity	0.7186	NPC143872
Intermediate Similarity	0.7184	NPC317105
Intermediate Similarity	0.7176	NPC325903
Intermediate Similarity	0.7152	NPC197068
Intermediate Similarity	0.7151	NPC236711
Intermediate Similarity	0.7128	NPC116555
Intermediate Similarity	0.7086	NPC84268
Intermediate Similarity	0.7079	NPC82331
Intermediate Similarity	0.703	NPC110126
Intermediate Similarity	0.703	NPC73767
Intermediate Similarity	0.7015	NPC267811
Intermediate Similarity	0.7006	NPC27740
Intermediate Similarity	0.7	NPC471579
Remote Similarity	0.6989	NPC478184
Remote Similarity	0.6988	NPC115611
Remote Similarity	0.6978	NPC265710
Remote Similarity	0.6962	NPC245244
Remote Similarity	0.6962	NPC146373
Remote Similarity	0.6962	NPC166424
Remote Similarity	0.6961	NPC474958
Remote Similarity	0.694	NPC16659
Remote Similarity	0.6928	NPC88097
Remote Similarity	0.6923	NPC473380
Remote Similarity	0.6923	NPC48564
Remote Similarity	0.6923	NPC240088
Remote Similarity	0.6923	NPC182570
Remote Similarity	0.6923	NPC265605
Remote Similarity	0.6914	NPC471322
Remote Similarity	0.6914	NPC477591
Remote Similarity	0.6914	NPC101165
Remote Similarity	0.691	NPC49217
Remote Similarity	0.6909	NPC105127
Remote Similarity	0.6909	NPC125746
Remote Similarity	0.6909	NPC84911
Remote Similarity	0.69	NPC471603
Remote Similarity	0.6899	NPC476322
Remote Similarity	0.6893	NPC478182
Remote Similarity	0.689	NPC296437
Remote Similarity	0.689	NPC198988
Remote Similarity	0.6886	NPC469768
Remote Similarity	0.6886	NPC469779
Remote Similarity	0.6886	NPC284635
Remote Similarity	0.6886	NPC469780
Remote Similarity	0.6886	NPC469767
Remote Similarity	0.6886	NPC469761
Remote Similarity	0.6886	NPC469784
Remote Similarity	0.6886	NPC469783
Remote Similarity	0.686	NPC53947
Remote Similarity	0.6854	NPC274229
Remote Similarity	0.6848	NPC470266
Remote Similarity	0.6848	NPC314281
Remote Similarity	0.6848	NPC261195
Remote Similarity	0.6848	NPC29886
Remote Similarity	0.6848	NPC40530
Remote Similarity	0.6848	NPC96102
Remote Similarity	0.6845	NPC469766
Remote Similarity	0.6825	NPC231536
Remote Similarity	0.6824	NPC86288
Remote Similarity	0.6821	NPC469975
Remote Similarity	0.6818	NPC56765
Remote Similarity	0.6818	NPC293487
Remote Similarity	0.6816	NPC56233
Remote Similarity	0.681	NPC82295
Remote Similarity	0.6807	NPC150259
Remote Similarity	0.6805	NPC20144
Remote Similarity	0.68	NPC476464
Remote Similarity	0.6796	NPC201634
Remote Similarity	0.6794	NPC107160
Remote Similarity	0.6786	NPC476521
Remote Similarity	0.6786	NPC59084
Remote Similarity	0.6766	NPC476528
Remote Similarity	0.6766	NPC476433
Remote Similarity	0.6747	NPC325252
Remote Similarity	0.6746	NPC473868
Remote Similarity	0.6746	NPC63157
Remote Similarity	0.6744	NPC21605
Remote Similarity	0.674	NPC97343
Remote Similarity	0.673	NPC46358
Remote Similarity	0.6726	NPC476522
Remote Similarity	0.6726	NPC474986
Remote Similarity	0.6726	NPC476013
Remote Similarity	0.6726	NPC476520
Remote Similarity	0.6725	NPC314372
Remote Similarity	0.6707	NPC251722
Remote Similarity	0.6707	NPC314102
Remote Similarity	0.6706	NPC190296
Remote Similarity	0.6704	NPC247987
Remote Similarity	0.6704	NPC90723
Remote Similarity	0.67	NPC282247
Remote Similarity	0.6687	NPC476131
Remote Similarity	0.6686	NPC279081
Remote Similarity	0.6686	NPC288838
Remote Similarity	0.6685	NPC229173
Remote Similarity	0.6667	NPC231655
Remote Similarity	0.6667	NPC195507
Remote Similarity	0.6667	NPC17751
Remote Similarity	0.6667	NPC2165
Remote Similarity	0.6667	NPC280864
Remote Similarity	0.6648	NPC478185
Remote Similarity	0.6648	NPC91895
Remote Similarity	0.6646	NPC282398
Remote Similarity	0.6646	NPC69914
Remote Similarity	0.663	NPC478183
Remote Similarity	0.6629	NPC318065
Remote Similarity	0.6629	NPC206819
Remote Similarity	0.6629	NPC474880
Remote Similarity	0.6629	NPC221786
Remote Similarity	0.6629	NPC475990
Remote Similarity	0.662	NPC21461
Remote Similarity	0.662	NPC470323
Remote Similarity	0.6608	NPC476408
Remote Similarity	0.6601	NPC54981
Remote Similarity	0.6596	NPC471609
Remote Similarity	0.6592	NPC215584
Remote Similarity	0.6592	NPC44773
Remote Similarity	0.6591	NPC138842
Remote Similarity	0.6591	NPC200214
Remote Similarity	0.6589	NPC267078
Remote Similarity	0.6589	NPC935
Remote Similarity	0.6588	NPC230002
Remote Similarity	0.6588	NPC2949
Remote Similarity	0.6582	NPC265576
Remote Similarity	0.6573	NPC286427
Remote Similarity	0.6573	NPC216643
Remote Similarity	0.6573	NPC69843
Remote Similarity	0.6571	NPC24678
Remote Similarity	0.6571	NPC105818
Remote Similarity	0.657	NPC244700
Remote Similarity	0.6562	NPC329825
Remote Similarity	0.6561	NPC471402
Remote Similarity	0.6561	NPC240136
Remote Similarity	0.6561	NPC297486
Remote Similarity	0.6558	NPC474357
Remote Similarity	0.6557	NPC32534
Remote Similarity	0.6552	NPC471957
Remote Similarity	0.6543	NPC191415
Remote Similarity	0.6541	NPC297034
Remote Similarity	0.6536	NPC41257
Remote Similarity	0.6532	NPC470440
Remote Similarity	0.6532	NPC159856
Remote Similarity	0.6529	NPC32002
Remote Similarity	0.6529	NPC315348
Remote Similarity	0.6529	NPC316811
Remote Similarity	0.6503	NPC75999
Remote Similarity	0.65	NPC25899
Remote Similarity	0.6497	NPC73952
Remote Similarity	0.6497	NPC25008
Remote Similarity	0.6497	NPC469786
Remote Similarity	0.6497	NPC259644
Remote Similarity	0.6497	NPC469763
Remote Similarity	0.6497	NPC469760
Remote Similarity	0.6497	NPC469765
Remote Similarity	0.6493	NPC130570
Remote Similarity	0.6485	NPC329896
Remote Similarity	0.6485	NPC475090
Remote Similarity	0.6485	NPC475105
Remote Similarity	0.6474	NPC143156
Remote Similarity	0.6474	NPC284678
Remote Similarity	0.6474	NPC68938
Remote Similarity	0.6467	NPC474897
Remote Similarity	0.6462	NPC188821
Remote Similarity	0.6462	NPC474180
Remote Similarity	0.6461	NPC211572
Remote Similarity	0.6461	NPC75540
Remote Similarity	0.6461	NPC70922
Remote Similarity	0.6461	NPC34844
Remote Similarity	0.6461	NPC80597
Remote Similarity	0.6461	NPC212376
Remote Similarity	0.6453	NPC71238
Remote Similarity	0.645	NPC218268
Remote Similarity	0.6446	NPC22079
Remote Similarity	0.6444	NPC92796

Drug Structure

NPD1333 OpenBabel08211700192D 21 23 0 0 0 0 0 0 0 0999 V2000 -4.6394 -1.7248 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2793 -3.4190 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2709 -0.5000 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 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9921 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9703 -2.4680 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2709 -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 -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 -1.7321 -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 -0.8660 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 0.3090 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 -2.6831 -1.3090 0.0000 N 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 0.8660 0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 10 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 19 1 0 0 0 0 9 17 2 0 0 0 0 9 19 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 19 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 15 20 1 0 0 0 0 18 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB005129
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	255.15
ALogP	0.1724
MLogP	2.45
XLogP	2.697
HDA	5
HBD	2
Rotatable Bonds	5
TPSA	66.59
RO5 Violation	0