NPASS drugs

Drug Information

Drug ID:	NPD6794
Drug Name:	Oxatomide
Molecular Formula:	C27H30N4O
Canonical SMILES:	Oc1nc2c(n1CCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)cccc2
Standard InCHI:	InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
Standard InCHIKey:	BAINIUMDFURPJM-UHFFFAOYSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6794

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	616
0.1-0.2	6761
0.2-0.3	14868
0.3-0.4	4672
0.4-0.5	1963
0.5-0.6	1431
0.6-0.7	539
0.7-0.8	39
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	0.8059	NPC317054
Intermediate Similarity	0.795	NPC114209
Intermediate Similarity	0.7818	NPC476219
Intermediate Similarity	0.7711	NPC476297
Intermediate Similarity	0.75	NPC476341
Intermediate Similarity	0.75	NPC2165
Intermediate Similarity	0.75	NPC195507
Intermediate Similarity	0.7394	NPC204141
Intermediate Similarity	0.7389	NPC471609
Intermediate Similarity	0.7384	NPC470203
Intermediate Similarity	0.7378	NPC20144
Intermediate Similarity	0.7368	NPC300238
Intermediate Similarity	0.7326	NPC470204
Intermediate Similarity	0.7283	NPC225018
Intermediate Similarity	0.7273	NPC42483
Intermediate Similarity	0.7225	NPC469308
Intermediate Similarity	0.7222	NPC216159
Intermediate Similarity	0.7219	NPC40070
Intermediate Similarity	0.7202	NPC470111
Intermediate Similarity	0.7195	NPC104483
Intermediate Similarity	0.7176	NPC469975
Intermediate Similarity	0.7152	NPC284635
Intermediate Similarity	0.7143	NPC478182
Intermediate Similarity	0.7135	NPC325903
Intermediate Similarity	0.7126	NPC122141
Intermediate Similarity	0.7097	NPC472289
Intermediate Similarity	0.7095	NPC208060
Intermediate Similarity	0.7093	NPC120070
Intermediate Similarity	0.7091	NPC88097
Intermediate Similarity	0.7069	NPC293487
Intermediate Similarity	0.7059	NPC282531
Intermediate Similarity	0.7049	NPC477891
Intermediate Similarity	0.7048	NPC115611
Intermediate Similarity	0.7045	NPC478184
Intermediate Similarity	0.7041	NPC478186
Intermediate Similarity	0.7035	NPC471603
Intermediate Similarity	0.7029	NPC81229
Intermediate Similarity	0.7029	NPC255229
Intermediate Similarity	0.7029	NPC229173
Intermediate Similarity	0.7017	NPC280852
Remote Similarity	0.6974	NPC143156
Remote Similarity	0.6973	NPC108011
Remote Similarity	0.6971	NPC475990
Remote Similarity	0.6971	NPC474880
Remote Similarity	0.6971	NPC221786
Remote Similarity	0.697	NPC251722
Remote Similarity	0.697	NPC314102
Remote Similarity	0.6966	NPC478183
Remote Similarity	0.6951	NPC198988
Remote Similarity	0.6949	NPC317105
Remote Similarity	0.6941	NPC63545
Remote Similarity	0.6919	NPC116555
Remote Similarity	0.6909	NPC325252
Remote Similarity	0.6905	NPC473868
Remote Similarity	0.6905	NPC63157
Remote Similarity	0.6903	NPC54102
Remote Similarity	0.6903	NPC162689
Remote Similarity	0.6901	NPC201380
Remote Similarity	0.6901	NPC469811
Remote Similarity	0.6901	NPC179787
Remote Similarity	0.6893	NPC194881
Remote Similarity	0.6893	NPC478185
Remote Similarity	0.6889	NPC164664
Remote Similarity	0.6872	NPC56233
Remote Similarity	0.6868	NPC297034
Remote Similarity	0.6865	NPC307191
Remote Similarity	0.6865	NPC144114
Remote Similarity	0.686	NPC321911
Remote Similarity	0.6854	NPC247987
Remote Similarity	0.6851	NPC476686
Remote Similarity	0.6851	NPC105758
Remote Similarity	0.6851	NPC476688
Remote Similarity	0.6845	NPC59084
Remote Similarity	0.6833	NPC278874
Remote Similarity	0.6831	NPC472122
Remote Similarity	0.6831	NPC24594
Remote Similarity	0.6809	NPC135601
Remote Similarity	0.6809	NPC141612
Remote Similarity	0.6809	NPC17273
Remote Similarity	0.6802	NPC21605
Remote Similarity	0.6798	NPC224632
Remote Similarity	0.6796	NPC32534
Remote Similarity	0.6796	NPC474897
Remote Similarity	0.6796	NPC91895
Remote Similarity	0.6793	NPC326575
Remote Similarity	0.6791	NPC21429
Remote Similarity	0.6784	NPC470440
Remote Similarity	0.6784	NPC469525
Remote Similarity	0.678	NPC477591
Remote Similarity	0.6778	NPC49217
Remote Similarity	0.6774	NPC476566
Remote Similarity	0.6766	NPC125746
Remote Similarity	0.6766	NPC150259
Remote Similarity	0.6763	NPC288445
Remote Similarity	0.6757	NPC133261
Remote Similarity	0.675	NPC122718
Remote Similarity	0.675	NPC71238
Remote Similarity	0.6746	NPC2949
Remote Similarity	0.674	NPC317430
Remote Similarity	0.6731	NPC81561
Remote Similarity	0.6727	NPC473930
Remote Similarity	0.6724	NPC33421
Remote Similarity	0.6723	NPC236711
Remote Similarity	0.6723	NPC129721
Remote Similarity	0.6721	NPC472123
Remote Similarity	0.672	NPC16659
Remote Similarity	0.672	NPC472105
Remote Similarity	0.672	NPC187827
Remote Similarity	0.672	NPC24864
Remote Similarity	0.6707	NPC218268
Remote Similarity	0.6702	NPC472294
Remote Similarity	0.6686	NPC470233
Remote Similarity	0.6685	NPC6436
Remote Similarity	0.6685	NPC469938
Remote Similarity	0.6685	NPC471579
Remote Similarity	0.6685	NPC135141
Remote Similarity	0.6685	NPC92796
Remote Similarity	0.6684	NPC254762
Remote Similarity	0.6667	NPC48564
Remote Similarity	0.6667	NPC265605
Remote Similarity	0.6667	NPC148140
Remote Similarity	0.6667	NPC271797
Remote Similarity	0.6667	NPC256893
Remote Similarity	0.6667	NPC265710
Remote Similarity	0.6667	NPC471322
Remote Similarity	0.6667	NPC21174
Remote Similarity	0.6667	NPC182570
Remote Similarity	0.6667	NPC51054
Remote Similarity	0.665	NPC267811
Remote Similarity	0.665	NPC54981
Remote Similarity	0.6649	NPC472109
Remote Similarity	0.6649	NPC472110
Remote Similarity	0.6649	NPC121903
Remote Similarity	0.6647	NPC143872
Remote Similarity	0.6635	NPC2497
Remote Similarity	0.6633	NPC265576
Remote Similarity	0.6631	NPC15840
Remote Similarity	0.6615	NPC231536
Remote Similarity	0.6608	NPC88121
Remote Similarity	0.6595	NPC189812
Remote Similarity	0.6595	NPC329688
Remote Similarity	0.6592	NPC56765
Remote Similarity	0.659	NPC86288
Remote Similarity	0.659	NPC314372
Remote Similarity	0.6585	NPC282247
Remote Similarity	0.6584	NPC46358
Remote Similarity	0.6579	NPC15102
Remote Similarity	0.6578	NPC12649
Remote Similarity	0.6576	NPC82331
Remote Similarity	0.6574	NPC158055
Remote Similarity	0.6571	NPC37548
Remote Similarity	0.657	NPC190296
Remote Similarity	0.6566	NPC475450
Remote Similarity	0.6564	NPC75999
Remote Similarity	0.6564	NPC250361
Remote Similarity	0.6564	NPC476950
Remote Similarity	0.6559	NPC474958
Remote Similarity	0.6557	NPC63751
Remote Similarity	0.6554	NPC281094
Remote Similarity	0.6552	NPC288838
Remote Similarity	0.655	NPC238499
Remote Similarity	0.6536	NPC216643
Remote Similarity	0.6534	NPC24678
Remote Similarity	0.6534	NPC105818
Remote Similarity	0.6534	NPC53947
Remote Similarity	0.6529	NPC169433
Remote Similarity	0.6524	NPC473380
Remote Similarity	0.6524	NPC240088
Remote Similarity	0.6524	NPC59269
Remote Similarity	0.6522	NPC194411
Remote Similarity	0.6519	NPC471402
Remote Similarity	0.6519	NPC240136
Remote Similarity	0.6519	NPC297486
Remote Similarity	0.6508	NPC113626
Remote Similarity	0.6506	NPC22079
Remote Similarity	0.6506	NPC69914
Remote Similarity	0.65	NPC215519
Remote Similarity	0.6494	NPC159856
Remote Similarity	0.6491	NPC73767
Remote Similarity	0.6491	NPC110126
Remote Similarity	0.6491	NPC312092
Remote Similarity	0.6488	NPC242923
Remote Similarity	0.6485	NPC473762
Remote Similarity	0.6477	NPC187951
Remote Similarity	0.6474	NPC143533
Remote Similarity	0.6474	NPC139291
Remote Similarity	0.6474	NPC472104
Remote Similarity	0.6474	NPC472108
Remote Similarity	0.6471	NPC105127
Remote Similarity	0.6471	NPC39092
Remote Similarity	0.6467	NPC101165
Remote Similarity	0.6465	NPC474916
Remote Similarity	0.6465	NPC69843
Remote Similarity	0.6464	NPC44773
Remote Similarity	0.6464	NPC215584
Remote Similarity	0.6462	NPC471386
Remote Similarity	0.6462	NPC324149
Remote Similarity	0.6462	NPC130570
Remote Similarity	0.6461	NPC469786
Remote Similarity	0.6461	NPC469765

Drug Structure

NPD6794 OpenBabel08211710072D 33 37 0 0 0 0 0 0 0 0999 V2000 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7226 2.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2556 2.6887 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 6.9282 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3917 2.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5646 1.7377 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 0.8660 -0.5000 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 4.3301 -0.5000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 1.2024 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 -0.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 0.3364 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 1.0000 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 -1.1215 -1.3849 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -2.0540 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 2 5 2 0 0 0 0 2 6 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 12 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 10 22 2 0 0 0 0 11 22 1 0 0 0 0 12 23 2 0 0 0 0 13 23 1 0 0 0 0 14 24 2 0 0 0 0 15 25 2 0 0 0 0 16 29 1 0 0 0 0 17 31 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 30 1 0 0 0 0 22 26 1 0 0 0 0 23 26 1 0 0 0 0 24 25 1 0 0 0 0 24 28 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 27 28 2 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 32 33 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DAP001414
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	4615
ChEBI
CAS Number

Drug Properties

Molecular Weight	426.24
ALogP	-0.6895
MLogP	3.88
XLogP	7.171
HDA	4
HBD	1
Rotatable Bonds	8
TPSA	44.53
RO5 Violation	1