NPASS drugs

Drug Information

Drug ID:	NPD40
Drug Name:	Toreforant Tartrate
Molecular Formula:	2C23H32N6.C4H6O6
Canonical SMILES:	OC(C(C(=O)O)O)C(=O)O.CN1CCC(CC1)CCCN=c1[nH]cc(c(n1)C)c1nc2c([nH]1)c(C)cc(c2)C.CN1CCC(CC1)CCCN=c1[nH]cc(c(n1)C)c1nc2c([nH]1)c(C)cc(c2)C
Standard InCHI:	InChI=1S/2C23H32N6.C4H6O6/c21-15-12-16(2)21-20(13-15)27-22(28-21)19-14-25-23(26-17(19)3)24-9-5-6-18-7-10-29(4)11-8-18;5-1(3(7)8)2(6)4(9)10/h212-14,18H,5-11H2,1-4H3,(H,27,28)(H,24,25,26);1-2,5-6H,(H,7,8)(H,9,10)
Standard InCHIKey:	FWIDBLDKHORZBP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD40

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	908
0.1-0.2	10447
0.2-0.3	13742
0.3-0.4	2507
0.4-0.5	1570
0.5-0.6	1236
0.6-0.7	423
0.7-0.8	55
0.8-0.85	2
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	0.8155	NPC300238
Intermediate Similarity	0.811	NPC114209
Intermediate Similarity	0.7826	NPC216159
Intermediate Similarity	0.7771	NPC204141
Intermediate Similarity	0.7746	NPC470203
Intermediate Similarity	0.7688	NPC470204
Intermediate Similarity	0.7688	NPC122141
Intermediate Similarity	0.7598	NPC317054
Intermediate Similarity	0.7561	NPC125746
Intermediate Similarity	0.7558	NPC476219
Intermediate Similarity	0.7457	NPC476297
Intermediate Similarity	0.7429	NPC475990
Intermediate Similarity	0.7384	NPC33421
Intermediate Similarity	0.7345	NPC225018
Intermediate Similarity	0.7333	NPC198988
Intermediate Similarity	0.733	NPC318065
Intermediate Similarity	0.733	NPC206819
Intermediate Similarity	0.733	NPC56765
Intermediate Similarity	0.7321	NPC115611
Intermediate Similarity	0.731	NPC143872
Intermediate Similarity	0.7303	NPC90723
Intermediate Similarity	0.7289	NPC325252
Intermediate Similarity	0.7282	NPC469308
Intermediate Similarity	0.7267	NPC21605
Intermediate Similarity	0.7262	NPC88097
Intermediate Similarity	0.7235	NPC42483
Intermediate Similarity	0.7232	NPC474880
Intermediate Similarity	0.7232	NPC221786
Intermediate Similarity	0.7225	NPC321911
Intermediate Similarity	0.7219	NPC59084
Intermediate Similarity	0.7207	NPC247987
Intermediate Similarity	0.7204	NPC307191
Intermediate Similarity	0.72	NPC325903
Intermediate Similarity	0.7181	NPC476341
Intermediate Similarity	0.7176	NPC473868
Intermediate Similarity	0.7176	NPC63157
Intermediate Similarity	0.7168	NPC201380
Intermediate Similarity	0.7168	NPC469811
Intermediate Similarity	0.7168	NPC179787
Intermediate Similarity	0.7166	NPC471609
Intermediate Similarity	0.7118	NPC2949
Intermediate Similarity	0.711	NPC63545
Intermediate Similarity	0.7095	NPC229173
Intermediate Similarity	0.7095	NPC44773
Intermediate Similarity	0.7095	NPC215584
Intermediate Similarity	0.7091	NPC22079
Intermediate Similarity	0.7049	NPC194411
Intermediate Similarity	0.7035	NPC20144
Intermediate Similarity	0.7018	NPC469779
Intermediate Similarity	0.7018	NPC469768
Intermediate Similarity	0.7018	NPC469784
Intermediate Similarity	0.7018	NPC469780
Intermediate Similarity	0.7018	NPC469783
Intermediate Similarity	0.7018	NPC284635
Intermediate Similarity	0.7018	NPC469767
Intermediate Similarity	0.7018	NPC469761
Intermediate Similarity	0.7006	NPC232798
Remote Similarity	0.6989	NPC280852
Remote Similarity	0.6983	NPC286427
Remote Similarity	0.6982	NPC218268
Remote Similarity	0.6977	NPC469766
Remote Similarity	0.6968	NPC16659
Remote Similarity	0.6959	NPC73767
Remote Similarity	0.6954	NPC470440
Remote Similarity	0.6946	NPC179365
Remote Similarity	0.6946	NPC475450
Remote Similarity	0.6944	NPC41257
Remote Similarity	0.6935	NPC37423
Remote Similarity	0.6935	NPC275305
Remote Similarity	0.6932	NPC282531
Remote Similarity	0.6927	NPC184476
Remote Similarity	0.6923	NPC317105
Remote Similarity	0.6915	NPC265710
Remote Similarity	0.6897	NPC71238
Remote Similarity	0.6897	NPC116555
Remote Similarity	0.6889	NPC236711
Remote Similarity	0.6886	NPC475428
Remote Similarity	0.6878	NPC54981
Remote Similarity	0.6875	NPC477134
Remote Similarity	0.6872	NPC38736
Remote Similarity	0.6872	NPC120070
Remote Similarity	0.6865	NPC474897
Remote Similarity	0.6862	NPC240088
Remote Similarity	0.6862	NPC68354
Remote Similarity	0.6862	NPC473380
Remote Similarity	0.686	NPC110126
Remote Similarity	0.6859	NPC108011
Remote Similarity	0.6854	NPC469975
Remote Similarity	0.6854	NPC470233
Remote Similarity	0.6848	NPC49217
Remote Similarity	0.6842	NPC84911
Remote Similarity	0.6836	NPC124005
Remote Similarity	0.6831	NPC271797
Remote Similarity	0.6831	NPC21174
Remote Similarity	0.6831	NPC472587
Remote Similarity	0.6826	NPC473587
Remote Similarity	0.6825	NPC176199
Remote Similarity	0.6825	NPC215795
Remote Similarity	0.6818	NPC129042
Remote Similarity	0.6809	NPC474958
Remote Similarity	0.6805	NPC473930
Remote Similarity	0.6798	NPC53947
Remote Similarity	0.6793	NPC280864
Remote Similarity	0.6793	NPC17751
Remote Similarity	0.6784	NPC261195
Remote Similarity	0.6784	NPC96102
Remote Similarity	0.6784	NPC29886
Remote Similarity	0.678	NPC470111
Remote Similarity	0.6774	NPC280548
Remote Similarity	0.6771	NPC21429
Remote Similarity	0.6766	NPC473762
Remote Similarity	0.6763	NPC471603
Remote Similarity	0.6763	NPC312092
Remote Similarity	0.6744	NPC314102
Remote Similarity	0.6744	NPC251722
Remote Similarity	0.6744	NPC105127
Remote Similarity	0.6742	NPC187951
Remote Similarity	0.674	NPC51054
Remote Similarity	0.6739	NPC478182
Remote Similarity	0.6738	NPC82331
Remote Similarity	0.6727	NPC122718
Remote Similarity	0.6714	NPC267811
Remote Similarity	0.6707	NPC41174
Remote Similarity	0.6704	NPC24678
Remote Similarity	0.6704	NPC105818
Remote Similarity	0.6687	NPC215519
Remote Similarity	0.6685	NPC16667
Remote Similarity	0.6667	NPC67056
Remote Similarity	0.6667	NPC187145
Remote Similarity	0.6667	NPC314372
Remote Similarity	0.6649	NPC271734
Remote Similarity	0.6649	NPC478184
Remote Similarity	0.6648	NPC37548
Remote Similarity	0.6648	NPC190296
Remote Similarity	0.6647	NPC82295
Remote Similarity	0.6647	NPC101165
Remote Similarity	0.6647	NPC250361
Remote Similarity	0.6631	NPC317430
Remote Similarity	0.663	NPC25008
Remote Similarity	0.663	NPC469765
Remote Similarity	0.663	NPC469760
Remote Similarity	0.663	NPC259644
Remote Similarity	0.663	NPC73952
Remote Similarity	0.663	NPC469786
Remote Similarity	0.663	NPC469763
Remote Similarity	0.6629	NPC478186
Remote Similarity	0.6629	NPC279081
Remote Similarity	0.6629	NPC288838
Remote Similarity	0.6617	NPC265576
Remote Similarity	0.6615	NPC141612
Remote Similarity	0.6615	NPC135601
Remote Similarity	0.6615	NPC17273
Remote Similarity	0.6614	NPC472123
Remote Similarity	0.6613	NPC2165
Remote Similarity	0.6613	NPC195507
Remote Similarity	0.6613	NPC274229
Remote Similarity	0.6612	NPC216643
Remote Similarity	0.6611	NPC40070
Remote Similarity	0.661	NPC242556
Remote Similarity	0.6609	NPC169433
Remote Similarity	0.6598	NPC472294
Remote Similarity	0.6593	NPC212376
Remote Similarity	0.6593	NPC211572
Remote Similarity	0.6593	NPC80597
Remote Similarity	0.6593	NPC70922
Remote Similarity	0.6593	NPC75540
Remote Similarity	0.6579	NPC471579
Remote Similarity	0.6579	NPC329688
Remote Similarity	0.6579	NPC189812
Remote Similarity	0.6578	NPC49954
Remote Similarity	0.6578	NPC474561
Remote Similarity	0.6576	NPC293487
Remote Similarity	0.6576	NPC6436
Remote Similarity	0.6571	NPC104483
Remote Similarity	0.6561	NPC6982
Remote Similarity	0.6559	NPC194640
Remote Similarity	0.6556	NPC2272
Remote Similarity	0.6546	NPC19679
Remote Similarity	0.6541	NPC473320
Remote Similarity	0.6538	NPC200214
Remote Similarity	0.6534	NPC230002
Remote Similarity	0.653	NPC69843
Remote Similarity	0.6526	NPC161861
Remote Similarity	0.6524	NPC470508
Remote Similarity	0.6515	NPC231536
Remote Similarity	0.6515	NPC95783
Remote Similarity	0.6508	NPC97343
Remote Similarity	0.6503	NPC207726
Remote Similarity	0.6503	NPC81561
Remote Similarity	0.6503	NPC470507
Remote Similarity	0.65	NPC471957
Remote Similarity	0.6497	NPC88121
Remote Similarity	0.6493	NPC282247
Remote Similarity	0.6492	NPC280297
Remote Similarity	0.6489	NPC478183
Remote Similarity	0.6489	NPC160105
Remote Similarity	0.6486	NPC158055
Remote Similarity	0.648	NPC159856
Remote Similarity	0.6474	NPC105758
Remote Similarity	0.6474	NPC476686

Drug Structure

NPD40 OpenBabel08201723032D 76 81 0 0 1 0 0 0 0 0999 V2000 9.6449 -1.5655 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -5.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6449 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 -2.4315 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1449 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6449 -3.2976 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1449 -4.1636 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -5.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -6.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6667 -3.5055 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 -4.9067 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.6449 -5.4345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6449 -1.9704 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7275 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7897 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9237 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7897 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6557 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9237 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.0577 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 20.6557 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 18.9237 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6449 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1449 -4.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 15.4596 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1449 -4.5685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1449 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5936 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 19.7897 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5936 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6449 -3.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1449 -2.8364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7275 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 16.3256 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 17.1916 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 16.3256 -2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 15.4596 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 13.6230 -3.4945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.8140 -2.0933 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 19.7897 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -10.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 3.0981 -10.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.8301 -10.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -10.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -11.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -11.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -10.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2321 -9.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3660 -10.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0981 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6836 -5.8849 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 17.1916 -2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6061 -1.1151 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8301 -8.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9641 -12.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6962 -9.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -10.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 6 18 1 0 0 0 0 7 10 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 24 1 0 0 0 0 10 29 1 0 0 0 0 11 29 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 15 1 0 0 0 0 13 20 2 0 0 0 0 14 19 2 0 0 0 0 14 25 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 26 2 0 0 0 0 19 22 1 0 0 0 0 20 21 1 0 0 0 0 20 27 1 0 0 0 0 21 28 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 24 2 3 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 25 69 1 0 0 0 0 28 70 1 0 0 0 0 30 44 1 0 0 0 0 31 45 1 0 0 0 0 32 46 1 0 0 0 0 33 58 1 0 0 0 0 34 35 1 0 0 0 0 34 38 1 0 0 0 0 35 47 1 0 0 0 0 36 39 1 0 0 0 0 36 47 1 0 0 0 0 37 40 1 0 0 0 0 37 47 1 0 0 0 0 38 53 1 0 0 0 0 39 58 1 0 0 0 0 40 58 1 0 0 0 0 41 44 2 0 0 0 0 41 45 1 0 0 0 0 42 44 1 0 0 0 0 42 49 2 0 0 0 0 43 48 2 0 0 0 0 43 54 1 0 0 0 0 45 50 2 0 0 0 0 46 48 1 0 0 0 0 46 55 2 0 0 0 0 48 51 1 0 0 0 0 49 50 1 0 0 0 0 49 56 1 0 0 0 0 50 57 1 0 0 0 0 51 56 2 0 0 0 0 51 57 1 0 0 0 0 52 53 2 3 0 0 0 52 54 1 0 0 0 0 52 55 1 0 0 0 0 54 71 1 0 0 0 0 57 72 1 0 0 0 0 59 60 1 0 0 0 0 59 61 1 0 0 0 0 59 63 1 0 0 0 0 60 62 1 0 0 0 0 60 64 1 0 0 0 0 61 65 2 0 0 0 0 61 66 1 0 0 0 0 62 67 2 0 0 0 0 62 68 1 0 0 0 0 63 73 1 0 0 0 0 64 74 1 0 0 0 0 66 75 1 0 0 0 0 68 76 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	392.27
ALogP	-1.0737
MLogP	3.33
XLogP	3.251
HDA	6
HBD	2
Rotatable Bonds	9
TPSA	68.67
RO5 Violation	0