NPASS drugs

Drug Information

Drug ID:	NPD4470
Drug Name:	Talarozole
Molecular Formula:	C21H23N5S
Canonical SMILES:	CCC(C(n1cncn1)c1ccc(cc1)Nc1nc2c(s1)cccc2)CC
Standard InCHI:	InChI=1S/C21H23N5S/c1-3-15(4-2)20(26-14-22-13-23-26)16-9-11-17(12-10-16)24-21-25-18-7-5-6-8-19(18)27-21/h5-15,20H,3-4H2,1-2H3,(H,24,25)
Standard InCHIKey:	SNFYYXUGUBUECJ-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4470

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	980
0.1-0.2	11412
0.2-0.3	13238
0.3-0.4	2539
0.4-0.5	1739
0.5-0.6	869
0.6-0.7	110
0.7-0.8	3
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	0.7322	NPC161108
Intermediate Similarity	0.7179	NPC164228
Intermediate Similarity	0.7053	NPC469308
Remote Similarity	0.6818	NPC287895
Remote Similarity	0.6755	NPC53947
Remote Similarity	0.6719	NPC300238
Remote Similarity	0.6636	NPC147810
Remote Similarity	0.6633	NPC317054
Remote Similarity	0.6606	NPC173344
Remote Similarity	0.6596	NPC288838
Remote Similarity	0.6577	NPC149014
Remote Similarity	0.6561	NPC114209
Remote Similarity	0.6554	NPC273714
Remote Similarity	0.6518	NPC77022
Remote Similarity	0.6517	NPC75999
Remote Similarity	0.6511	NPC39092
Remote Similarity	0.6495	NPC216643
Remote Similarity	0.6492	NPC148592
Remote Similarity	0.6489	NPC216221
Remote Similarity	0.648	NPC470203
Remote Similarity	0.6436	NPC320863
Remote Similarity	0.6429	NPC470204
Remote Similarity	0.6378	NPC92796
Remote Similarity	0.6378	NPC135141
Remote Similarity	0.6377	NPC49051
Remote Similarity	0.6373	NPC470823
Remote Similarity	0.6369	NPC69277
Remote Similarity	0.6368	NPC204141
Remote Similarity	0.6355	NPC280852
Remote Similarity	0.6345	NPC229173
Remote Similarity	0.6341	NPC16659
Remote Similarity	0.6335	NPC143872
Remote Similarity	0.6333	NPC151779
Remote Similarity	0.6308	NPC476219
Remote Similarity	0.6308	NPC476297
Remote Similarity	0.6293	NPC265710
Remote Similarity	0.6289	NPC216713
Remote Similarity	0.6289	NPC470233
Remote Similarity	0.6263	NPC215584
Remote Similarity	0.6263	NPC44773
Remote Similarity	0.6256	NPC477611
Remote Similarity	0.6243	NPC469780
Remote Similarity	0.6243	NPC469779
Remote Similarity	0.6243	NPC469768
Remote Similarity	0.6243	NPC469784
Remote Similarity	0.6243	NPC469783
Remote Similarity	0.6243	NPC469761
Remote Similarity	0.6243	NPC469767
Remote Similarity	0.6219	NPC49217
Remote Similarity	0.6218	NPC471957
Remote Similarity	0.6212	NPC206819
Remote Similarity	0.6212	NPC318065
Remote Similarity	0.6212	NPC474880
Remote Similarity	0.6212	NPC221786
Remote Similarity	0.6212	NPC475990
Remote Similarity	0.6212	NPC56765
Remote Similarity	0.6211	NPC469766
Remote Similarity	0.62	NPC317105
Remote Similarity	0.619	NPC73767
Remote Similarity	0.6181	NPC122141
Remote Similarity	0.6173	NPC325903
Remote Similarity	0.6173	NPC200214
Remote Similarity	0.6171	NPC116555
Remote Similarity	0.617	NPC314102
Remote Similarity	0.617	NPC84911
Remote Similarity	0.617	NPC125746
Remote Similarity	0.617	NPC251722
Remote Similarity	0.6165	NPC240088
Remote Similarity	0.6165	NPC473380
Remote Similarity	0.6165	NPC59269
Remote Similarity	0.6158	NPC474897
Remote Similarity	0.6134	NPC179787
Remote Similarity	0.6134	NPC201380
Remote Similarity	0.6131	NPC41257
Remote Similarity	0.6126	NPC63157
Remote Similarity	0.6126	NPC473868
Remote Similarity	0.6117	NPC261195
Remote Similarity	0.6117	NPC96102
Remote Similarity	0.6117	NPC29886
Remote Similarity	0.6105	NPC110126
Remote Similarity	0.6103	NPC321911
Remote Similarity	0.6096	NPC267811
Remote Similarity	0.6087	NPC248454
Remote Similarity	0.6085	NPC105127
Remote Similarity	0.6082	NPC63545
Remote Similarity	0.608	NPC286427
Remote Similarity	0.6077	NPC307191
Remote Similarity	0.6075	NPC179365
Remote Similarity	0.6075	NPC475450
Remote Similarity	0.6073	NPC59084
Remote Similarity	0.6071	NPC33421
Remote Similarity	0.607	NPC225018
Remote Similarity	0.6061	NPC120070
Remote Similarity	0.6051	NPC469811
Remote Similarity	0.6051	NPC21605
Remote Similarity	0.605	NPC474791
Remote Similarity	0.6048	NPC471609
Remote Similarity	0.6044	NPC52764
Remote Similarity	0.604	NPC90723
Remote Similarity	0.6032	NPC325252
Remote Similarity	0.6032	NPC216159
Remote Similarity	0.6031	NPC314372
Remote Similarity	0.6029	NPC314919
Remote Similarity	0.6027	NPC71238
Remote Similarity	0.6026	NPC153467
Remote Similarity	0.6022	NPC475428
Remote Similarity	0.6022	NPC22079
Remote Similarity	0.6019	NPC108011
Remote Similarity	0.6019	NPC314557
Remote Similarity	0.601	NPC190296
Remote Similarity	0.6	NPC194411
Remote Similarity	0.6	NPC150259
Remote Similarity	0.6	NPC316910
Remote Similarity	0.5991	NPC99939
Remote Similarity	0.5991	NPC15102
Remote Similarity	0.5991	NPC308931
Remote Similarity	0.599	NPC105818
Remote Similarity	0.599	NPC40070
Remote Similarity	0.599	NPC279081
Remote Similarity	0.599	NPC2949
Remote Similarity	0.599	NPC24678
Remote Similarity	0.599	NPC471579
Remote Similarity	0.5989	NPC82295
Remote Similarity	0.5979	NPC198988
Remote Similarity	0.5978	NPC250361
Remote Similarity	0.5975	NPC315822
Remote Similarity	0.5972	NPC163055
Remote Similarity	0.5969	NPC470111
Remote Similarity	0.5968	NPC473587
Remote Similarity	0.5962	NPC315715
Remote Similarity	0.5961	NPC247987
Remote Similarity	0.5959	NPC88121
Remote Similarity	0.5957	NPC473930
Remote Similarity	0.595	NPC51054
Remote Similarity	0.5949	NPC285731
Remote Similarity	0.5947	NPC54981
Remote Similarity	0.5947	NPC218268
Remote Similarity	0.594	NPC130570
Remote Similarity	0.5939	NPC282531
Remote Similarity	0.5938	NPC88097
Remote Similarity	0.5931	NPC17751
Remote Similarity	0.5931	NPC280864
Remote Similarity	0.593	NPC469760
Remote Similarity	0.593	NPC73952
Remote Similarity	0.593	NPC469763
Remote Similarity	0.593	NPC469765
Remote Similarity	0.593	NPC25008
Remote Similarity	0.593	NPC259644
Remote Similarity	0.593	NPC469786
Remote Similarity	0.592	NPC236711
Remote Similarity	0.5914	NPC473762
Remote Similarity	0.5913	NPC37423
Remote Similarity	0.5913	NPC275305
Remote Similarity	0.5907	NPC321708
Remote Similarity	0.5907	NPC115611
Remote Similarity	0.5907	NPC230002
Remote Similarity	0.5902	NPC49954
Remote Similarity	0.5902	NPC474561
Remote Similarity	0.5902	NPC160105
Remote Similarity	0.59	NPC70922
Remote Similarity	0.59	NPC212376
Remote Similarity	0.59	NPC75540
Remote Similarity	0.59	NPC80597
Remote Similarity	0.59	NPC211572
Remote Similarity	0.5899	NPC314058
Remote Similarity	0.5899	NPC316018
Remote Similarity	0.5899	NPC316359
Remote Similarity	0.5899	NPC315617
Remote Similarity	0.5895	NPC282247
Remote Similarity	0.5892	NPC476140
Remote Similarity	0.5889	NPC41982
Remote Similarity	0.5885	NPC474958
Remote Similarity	0.5885	NPC66699
Remote Similarity	0.5882	NPC69843
Remote Similarity	0.588	NPC231536
Remote Similarity	0.5879	NPC469975
Remote Similarity	0.5874	NPC63751
Remote Similarity	0.587	NPC27740
Remote Similarity	0.5867	NPC159856
Remote Similarity	0.5857	NPC68354
Remote Similarity	0.5854	NPC2165
Remote Similarity	0.5854	NPC195507
Remote Similarity	0.5852	NPC31385
Remote Similarity	0.5852	NPC110602
Remote Similarity	0.5852	NPC75726
Remote Similarity	0.5852	NPC471603
Remote Similarity	0.5851	NPC282398
Remote Similarity	0.5847	NPC41174
Remote Similarity	0.5846	NPC42483
Remote Similarity	0.5845	NPC91895
Remote Similarity	0.5841	NPC175916
Remote Similarity	0.583	NPC477420
Remote Similarity	0.583	NPC477418
Remote Similarity	0.5829	NPC215795
Remote Similarity	0.5829	NPC176199
Remote Similarity	0.5825	NPC284635
Remote Similarity	0.5821	NPC38736
Remote Similarity	0.5821	NPC477815
Remote Similarity	0.5817	NPC201634
Remote Similarity	0.5808	NPC124636

Drug Structure

NPD4470 OpenBabel08211705262D 28 31 0 0 1 0 0 0 0 0999 V2000 -0.0000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 -1.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7788 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 -1.0685 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 2.5981 -0.5000 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 3.4641 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 0.9945 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 3.4641 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7788 0.6636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -0.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1097 1.4067 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 5.3007 0.0055 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 1 0 0 0 0 4 15 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 8 1 0 0 0 0 7 18 2 0 0 0 0 8 19 2 0 0 0 0 9 11 1 0 0 0 0 9 16 2 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 17 2 0 0 0 0 12 17 1 0 0 0 0 13 22 1 0 0 0 0 13 23 2 0 0 0 0 14 22 2 0 0 0 0 14 26 1 0 0 0 0 15 20 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 18 19 1 0 0 0 0 18 25 1 0 0 0 0 19 27 1 0 0 0 0 20 26 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 21 27 1 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNC008926; DCL000950
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	9799888
ChEBI
CAS Number

Drug Properties

Molecular Weight	377.17
ALogP	-0.6465
MLogP	3.11
XLogP	5.795
HDA	5
HBD	1
Rotatable Bonds	9
TPSA	83.87
RO5 Violation	1