NPASS drugs

Drug Information

Drug ID:	NPD2931
Drug Name:	Cyc-116
Molecular Formula:	C18H20N6OS
Canonical SMILES:	N=c1sc(c([nH]1)C)c1ccnc(n1)Nc1ccc(cc1)N1CCOCC1
Standard InCHI:	InChI=1S/C18H20N6OS/c1-12-16(26-17(19)21-12)15-6-7-20-18(23-15)22-13-2-4-14(5-3-13)24-8-10-25-11-9-24/h2-7H,8-11H2,1H3,(H2,19,21)(H,20,22,23)
Standard InCHIKey:	GPSZYOIFQZPWEJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD2931

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	572
0.1-0.2	11466
0.2-0.3	13417
0.3-0.4	2451
0.4-0.5	1575
0.5-0.6	1254
0.6-0.7	154
0.7-0.8	1
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	0.7399	NPC120070
Remote Similarity	0.6716	NPC469308
Remote Similarity	0.6703	NPC49217
Remote Similarity	0.6702	NPC317054
Remote Similarity	0.6591	NPC42483
Remote Similarity	0.6532	NPC216159
Remote Similarity	0.6522	NPC84268
Remote Similarity	0.6497	NPC472289
Remote Similarity	0.6491	NPC471322
Remote Similarity	0.6457	NPC104049
Remote Similarity	0.6452	NPC470203
Remote Similarity	0.6429	NPC470233
Remote Similarity	0.6409	NPC282531
Remote Similarity	0.6398	NPC470204
Remote Similarity	0.6387	NPC314557
Remote Similarity	0.6364	NPC253687
Remote Similarity	0.6359	NPC476219
Remote Similarity	0.6327	NPC163055
Remote Similarity	0.6321	NPC315715
Remote Similarity	0.6313	NPC320863
Remote Similarity	0.6308	NPC16659
Remote Similarity	0.6304	NPC200214
Remote Similarity	0.6301	NPC101165
Remote Similarity	0.6301	NPC19170
Remote Similarity	0.6298	NPC143872
Remote Similarity	0.6289	NPC248454
Remote Similarity	0.6257	NPC197068
Remote Similarity	0.6257	NPC300238
Remote Similarity	0.6256	NPC265710
Remote Similarity	0.625	NPC469975
Remote Similarity	0.625	NPC103119
Remote Similarity	0.625	NPC216713
Remote Similarity	0.6245	NPC316756
Remote Similarity	0.6244	NPC107160
Remote Similarity	0.6243	NPC469813
Remote Similarity	0.6243	NPC476446
Remote Similarity	0.6243	NPC78375
Remote Similarity	0.6237	NPC476464
Remote Similarity	0.6235	NPC245244
Remote Similarity	0.6235	NPC146373
Remote Similarity	0.6235	NPC166424
Remote Similarity	0.6226	NPC231655
Remote Similarity	0.6224	NPC314281
Remote Similarity	0.6224	NPC40530
Remote Similarity	0.6223	NPC122141
Remote Similarity	0.6216	NPC297862
Remote Similarity	0.6215	NPC314102
Remote Similarity	0.6215	NPC251722
Remote Similarity	0.621	NPC253987
Remote Similarity	0.6207	NPC256893
Remote Similarity	0.6205	NPC473380
Remote Similarity	0.6205	NPC240088
Remote Similarity	0.6199	NPC75999
Remote Similarity	0.6198	NPC164664
Remote Similarity	0.6196	NPC40070
Remote Similarity	0.619	NPC225018
Remote Similarity	0.6183	NPC477815
Remote Similarity	0.6182	NPC476817
Remote Similarity	0.6176	NPC294693
Remote Similarity	0.6175	NPC114209
Remote Similarity	0.6175	NPC471957
Remote Similarity	0.6166	NPC201634
Remote Similarity	0.6162	NPC470823
Remote Similarity	0.6157	NPC470731
Remote Similarity	0.6154	NPC204141
Remote Similarity	0.6154	NPC314372
Remote Similarity	0.6154	NPC86288
Remote Similarity	0.6145	NPC110126
Remote Similarity	0.6145	NPC73767
Remote Similarity	0.6143	NPC314930
Remote Similarity	0.6143	NPC214827
Remote Similarity	0.6133	NPC190296
Remote Similarity	0.6132	NPC66699
Remote Similarity	0.6132	NPC116555
Remote Similarity	0.6127	NPC89490
Remote Similarity	0.6121	NPC54981
Remote Similarity	0.6114	NPC91895
Remote Similarity	0.6111	NPC469779
Remote Similarity	0.6111	NPC469784
Remote Similarity	0.6111	NPC469768
Remote Similarity	0.6111	NPC469780
Remote Similarity	0.6111	NPC233936
Remote Similarity	0.6111	NPC469767
Remote Similarity	0.6111	NPC469783
Remote Similarity	0.6111	NPC469761
Remote Similarity	0.6108	NPC24678
Remote Similarity	0.6108	NPC105818
Remote Similarity	0.6096	NPC476297
Remote Similarity	0.6092	NPC475105
Remote Similarity	0.6092	NPC475090
Remote Similarity	0.6092	NPC329896
Remote Similarity	0.6091	NPC141377
Remote Similarity	0.6089	NPC21461
Remote Similarity	0.6089	NPC255909
Remote Similarity	0.6085	NPC56765
Remote Similarity	0.6085	NPC175916
Remote Similarity	0.6082	NPC476322
Remote Similarity	0.6082	NPC27740
Remote Similarity	0.6077	NPC469766
Remote Similarity	0.6073	NPC311276
Remote Similarity	0.6073	NPC162268
Remote Similarity	0.6066	NPC285731
Remote Similarity	0.6064	NPC469785
Remote Similarity	0.6063	NPC312942
Remote Similarity	0.6063	NPC327095
Remote Similarity	0.6061	NPC39092
Remote Similarity	0.6058	NPC313421
Remote Similarity	0.6057	NPC282398
Remote Similarity	0.6056	NPC475024
Remote Similarity	0.6055	NPC173344
Remote Similarity	0.605	NPC467063
Remote Similarity	0.605	NPC108011
Remote Similarity	0.6047	NPC124636
Remote Similarity	0.6043	NPC469760
Remote Similarity	0.6043	NPC25008
Remote Similarity	0.6043	NPC138842
Remote Similarity	0.6043	NPC259644
Remote Similarity	0.6043	NPC469763
Remote Similarity	0.6043	NPC73952
Remote Similarity	0.6043	NPC469786
Remote Similarity	0.6043	NPC469765
Remote Similarity	0.6041	NPC68354
Remote Similarity	0.6036	NPC40455
Remote Similarity	0.6034	NPC84911
Remote Similarity	0.6034	NPC105127
Remote Similarity	0.6034	NPC125746
Remote Similarity	0.6032	NPC469897
Remote Similarity	0.6032	NPC469762
Remote Similarity	0.6031	NPC116961
Remote Similarity	0.603	NPC307191
Remote Similarity	0.603	NPC477891
Remote Similarity	0.6027	NPC149014
Remote Similarity	0.6023	NPC46358
Remote Similarity	0.602	NPC37423
Remote Similarity	0.602	NPC275305
Remote Similarity	0.6019	NPC193370
Remote Similarity	0.6012	NPC135488
Remote Similarity	0.6011	NPC211572
Remote Similarity	0.6011	NPC80597
Remote Similarity	0.6011	NPC75540
Remote Similarity	0.6011	NPC70922
Remote Similarity	0.6011	NPC212376
Remote Similarity	0.6009	NPC470732
Remote Similarity	0.6	NPC182570
Remote Similarity	0.6	NPC476131
Remote Similarity	0.6	NPC201380
Remote Similarity	0.6	NPC48564
Remote Similarity	0.6	NPC476688
Remote Similarity	0.6	NPC54214
Remote Similarity	0.6	NPC21605
Remote Similarity	0.6	NPC179787
Remote Similarity	0.6	NPC265605
Remote Similarity	0.6	NPC476686
Remote Similarity	0.6	NPC105758
Remote Similarity	0.6	NPC150447
Remote Similarity	0.599	NPC280852
Remote Similarity	0.599	NPC317105
Remote Similarity	0.599	NPC203754
Remote Similarity	0.599	NPC150048
Remote Similarity	0.5982	NPC267811
Remote Similarity	0.5981	NPC71238
Remote Similarity	0.5979	NPC278874
Remote Similarity	0.5978	NPC96102
Remote Similarity	0.5978	NPC29886
Remote Similarity	0.5978	NPC261195
Remote Similarity	0.5978	NPC159856
Remote Similarity	0.5977	NPC471313
Remote Similarity	0.5977	NPC471311
Remote Similarity	0.5973	NPC77022
Remote Similarity	0.5972	NPC182507
Remote Similarity	0.597	NPC284678
Remote Similarity	0.5968	NPC321911
Remote Similarity	0.5967	NPC104483
Remote Similarity	0.5967	NPC32002
Remote Similarity	0.5967	NPC88097
Remote Similarity	0.5967	NPC316811
Remote Similarity	0.5967	NPC315348
Remote Similarity	0.5966	NPC69914
Remote Similarity	0.5964	NPC130570
Remote Similarity	0.5957	NPC325903
Remote Similarity	0.5949	NPC194411
Remote Similarity	0.5949	NPC56271
Remote Similarity	0.5947	NPC129721
Remote Similarity	0.5946	NPC63545
Remote Similarity	0.5946	NPC216221
Remote Similarity	0.5945	NPC471603
Remote Similarity	0.5944	NPC150259
Remote Similarity	0.5936	NPC53947
Remote Similarity	0.5934	NPC59084
Remote Similarity	0.5932	NPC324611
Remote Similarity	0.5932	NPC82295
Remote Similarity	0.593	NPC176199
Remote Similarity	0.593	NPC215795
Remote Similarity	0.5928	NPC160105
Remote Similarity	0.5928	NPC474561
Remote Similarity	0.5928	NPC49954
Remote Similarity	0.5922	NPC304187
Remote Similarity	0.5922	NPC477167
Remote Similarity	0.5922	NPC477166
Remote Similarity	0.5922	NPC473342

Drug Structure

NPD2931 OpenBabel08211702562D 29 32 0 0 0 0 0 0 0 0999 V2000 2.6261 1.7788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -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 -3.4641 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 0.5000 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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6750 2.0878 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 -3.4641 -0.0000 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 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 3.0388 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 -0.2218 3.8479 0.0000 N 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 1.3660 3.0388 0.0000 N 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 -0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0570 2.0878 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 4.7614 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9538 3.8479 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 12 1 0 0 0 0 2 4 1 0 0 0 0 2 13 2 0 0 0 0 3 5 2 0 0 0 0 3 13 1 0 0 0 0 4 14 2 0 0 0 0 5 14 1 0 0 0 0 6 7 2 0 0 0 0 6 15 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 11 25 1 0 0 0 0 12 16 2 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 23 2 0 0 0 0 16 26 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 27 1 0 0 0 0 21 28 1 0 0 0 0 22 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000010
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6420138
ChEBI
CAS Number

Drug Properties

Molecular Weight	368.14
ALogP	0.1312
MLogP	2.56
XLogP	2.891
HDA	7
HBD	3
Rotatable Bonds	5
TPSA	111.46
RO5 Violation	0