NPASS drugs

Drug Information

Drug ID:	NPD3137
Drug Name:
Molecular Formula:	C18H27N5O2
Canonical SMILES:	OC(=O)CN1CCC(CC1)N1CCN(CC1)c1ccc(cc1)C(=N)N
Standard InCHI:	InChI=1S/C18H27N5O2/c19-18(20)14-1-3-15(4-2-14)22-9-11-23(12-10-22)16-5-7-21(8-6-16)13-17(24)25/h1-4,16H,5-13H2,(H3,19,20)(H,24,25)
Standard InCHIKey:	QGEGSJUSWLLZLH-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3137

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	131
0.1-0.2	2102
0.2-0.3	11336
0.3-0.4	11953
0.4-0.5	3235
0.5-0.6	1900
0.6-0.7	227
0.7-0.8	6
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	0.7165	NPC291610
Intermediate Similarity	0.7091	NPC14849
Intermediate Similarity	0.7073	NPC328611
Intermediate Similarity	0.7048	NPC131450
Intermediate Similarity	0.7048	NPC182057
Intermediate Similarity	0.7048	NPC147298
Remote Similarity	0.6884	NPC313449
Remote Similarity	0.6875	NPC476950
Remote Similarity	0.6867	NPC248862
Remote Similarity	0.6809	NPC475915
Remote Similarity	0.6806	NPC322433
Remote Similarity	0.675	NPC84317
Remote Similarity	0.6716	NPC302790
Remote Similarity	0.6715	NPC296163
Remote Similarity	0.6689	NPC287358
Remote Similarity	0.6667	NPC470301
Remote Similarity	0.6667	NPC472245
Remote Similarity	0.6643	NPC192209
Remote Similarity	0.6619	NPC288232
Remote Similarity	0.6597	NPC328683
Remote Similarity	0.6597	NPC283130
Remote Similarity	0.6582	NPC321617
Remote Similarity	0.6566	NPC472114
Remote Similarity	0.6566	NPC472115
Remote Similarity	0.6564	NPC154478
Remote Similarity	0.6561	NPC478039
Remote Similarity	0.6558	NPC2823
Remote Similarity	0.6543	NPC172937
Remote Similarity	0.6543	NPC94167
Remote Similarity	0.6519	NPC254798
Remote Similarity	0.6507	NPC472244
Remote Similarity	0.6507	NPC470343
Remote Similarity	0.6494	NPC130251
Remote Similarity	0.6486	NPC150863
Remote Similarity	0.6478	NPC477974
Remote Similarity	0.6475	NPC187036
Remote Similarity	0.6471	NPC164802
Remote Similarity	0.6467	NPC53044
Remote Similarity	0.6467	NPC476687
Remote Similarity	0.6467	NPC476685
Remote Similarity	0.6467	NPC476689
Remote Similarity	0.6463	NPC252794
Remote Similarity	0.6452	NPC88097
Remote Similarity	0.6443	NPC314431
Remote Similarity	0.6443	NPC280807
Remote Similarity	0.6438	NPC473329
Remote Similarity	0.6437	NPC143533
Remote Similarity	0.6433	NPC314186
Remote Similarity	0.6424	NPC68650
Remote Similarity	0.6412	NPC161861
Remote Similarity	0.6405	NPC325599
Remote Similarity	0.6398	NPC154602
Remote Similarity	0.6395	NPC15573
Remote Similarity	0.6395	NPC217372
Remote Similarity	0.6395	NPC183662
Remote Similarity	0.6382	NPC184437
Remote Similarity	0.6374	NPC469938
Remote Similarity	0.6364	NPC36495
Remote Similarity	0.6364	NPC220698
Remote Similarity	0.6358	NPC219336
Remote Similarity	0.6358	NPC117032
Remote Similarity	0.6357	NPC314141
Remote Similarity	0.6347	NPC21174
Remote Similarity	0.6347	NPC271797
Remote Similarity	0.6346	NPC22082
Remote Similarity	0.6346	NPC186284
Remote Similarity	0.6343	NPC474430
Remote Similarity	0.634	NPC300299
Remote Similarity	0.6333	NPC194562
Remote Similarity	0.6329	NPC136002
Remote Similarity	0.6323	NPC469560
Remote Similarity	0.6319	NPC226143
Remote Similarity	0.6319	NPC478076
Remote Similarity	0.6319	NPC471132
Remote Similarity	0.6303	NPC104345
Remote Similarity	0.6299	NPC471123
Remote Similarity	0.6294	NPC472118
Remote Similarity	0.6282	NPC472243
Remote Similarity	0.6273	NPC109787
Remote Similarity	0.6273	NPC21605
Remote Similarity	0.6272	NPC300631
Remote Similarity	0.6265	NPC276085
Remote Similarity	0.6264	NPC57994
Remote Similarity	0.6264	NPC289299
Remote Similarity	0.6257	NPC175474
Remote Similarity	0.625	NPC138293
Remote Similarity	0.625	NPC204141
Remote Similarity	0.625	NPC189116
Remote Similarity	0.625	NPC113056
Remote Similarity	0.625	NPC264580
Remote Similarity	0.625	NPC470440
Remote Similarity	0.625	NPC271734
Remote Similarity	0.6242	NPC43477
Remote Similarity	0.6242	NPC166424
Remote Similarity	0.6242	NPC301760
Remote Similarity	0.6242	NPC245244
Remote Similarity	0.6242	NPC146373
Remote Similarity	0.6242	NPC471574
Remote Similarity	0.6235	NPC317430
Remote Similarity	0.6229	NPC469896
Remote Similarity	0.6226	NPC20144
Remote Similarity	0.6225	NPC473417
Remote Similarity	0.6225	NPC9856
Remote Similarity	0.6218	NPC83214
Remote Similarity	0.6213	NPC477975
Remote Similarity	0.6213	NPC471130
Remote Similarity	0.6209	NPC471322
Remote Similarity	0.6209	NPC101165
Remote Similarity	0.6205	NPC61013
Remote Similarity	0.6205	NPC299594
Remote Similarity	0.6205	NPC222029
Remote Similarity	0.62	NPC478079
Remote Similarity	0.6196	NPC243756
Remote Similarity	0.6196	NPC66936
Remote Similarity	0.619	NPC194881
Remote Similarity	0.619	NPC88970
Remote Similarity	0.619	NPC85651
Remote Similarity	0.6182	NPC476219
Remote Similarity	0.6178	NPC207554
Remote Similarity	0.6169	NPC313352
Remote Similarity	0.6169	NPC316104
Remote Similarity	0.6169	NPC162417
Remote Similarity	0.6168	NPC193410
Remote Similarity	0.6164	NPC316582
Remote Similarity	0.6164	NPC469537
Remote Similarity	0.6163	NPC292265
Remote Similarity	0.6159	NPC285381
Remote Similarity	0.6159	NPC434
Remote Similarity	0.6159	NPC20322
Remote Similarity	0.6154	NPC132636
Remote Similarity	0.6154	NPC177996
Remote Similarity	0.6154	NPC147983
Remote Similarity	0.6149	NPC264589
Remote Similarity	0.6144	NPC282398
Remote Similarity	0.6133	NPC477937
Remote Similarity	0.6131	NPC27904
Remote Similarity	0.6131	NPC248117
Remote Similarity	0.6131	NPC473418
Remote Similarity	0.6127	NPC57051
Remote Similarity	0.6127	NPC472123
Remote Similarity	0.6127	NPC242269
Remote Similarity	0.6125	NPC314114
Remote Similarity	0.6124	NPC78154
Remote Similarity	0.6124	NPC471742
Remote Similarity	0.6122	NPC71684
Remote Similarity	0.6121	NPC295021
Remote Similarity	0.6118	NPC226662
Remote Similarity	0.6115	NPC314102
Remote Similarity	0.6115	NPC251722
Remote Similarity	0.6111	NPC239357
Remote Similarity	0.6111	NPC472323
Remote Similarity	0.6111	NPC470544
Remote Similarity	0.6111	NPC313673
Remote Similarity	0.6107	NPC192533
Remote Similarity	0.6107	NPC22746
Remote Similarity	0.6101	NPC472241
Remote Similarity	0.6098	NPC206592
Remote Similarity	0.6098	NPC314223
Remote Similarity	0.6098	NPC40070
Remote Similarity	0.6096	NPC291962
Remote Similarity	0.6096	NPC177684
Remote Similarity	0.6095	NPC282339
Remote Similarity	0.6095	NPC133470
Remote Similarity	0.6095	NPC191863
Remote Similarity	0.6095	NPC99632
Remote Similarity	0.6095	NPC289776
Remote Similarity	0.609	NPC198988
Remote Similarity	0.6084	NPC38736
Remote Similarity	0.6084	NPC473297
Remote Similarity	0.608	NPC133261
Remote Similarity	0.6078	NPC314098
Remote Similarity	0.6077	NPC102338
Remote Similarity	0.6077	NPC111602
Remote Similarity	0.6077	NPC63199
Remote Similarity	0.6077	NPC196251
Remote Similarity	0.6071	NPC474880
Remote Similarity	0.6071	NPC471122
Remote Similarity	0.6071	NPC221786
Remote Similarity	0.6071	NPC475990
Remote Similarity	0.6069	NPC470545
Remote Similarity	0.6069	NPC318183
Remote Similarity	0.6067	NPC472104
Remote Similarity	0.6067	NPC476322
Remote Similarity	0.6062	NPC63157
Remote Similarity	0.6062	NPC473868
Remote Similarity	0.6062	NPC478040
Remote Similarity	0.6059	NPC328270
Remote Similarity	0.6057	NPC471743
Remote Similarity	0.6056	NPC94752
Remote Similarity	0.6056	NPC478077
Remote Similarity	0.6054	NPC161956
Remote Similarity	0.6054	NPC112373
Remote Similarity	0.6054	NPC258531
Remote Similarity	0.6054	NPC472116
Remote Similarity	0.6053	NPC471313
Remote Similarity	0.6053	NPC471311
Remote Similarity	0.6051	NPC122553
Remote Similarity	0.6051	NPC325252
Remote Similarity	0.6051	NPC29702
Remote Similarity	0.6049	NPC469735

Drug Structure

NPD3137 OpenBabel08211702562D 29 31 0 0 0 0 0 0 0 0999 V2000 3.4641 -3.0000 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 2.5981 -2.5000 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 -1.7321 -0.0000 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 -2.5981 0.5000 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 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 0.0000 -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 -3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 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 -0.8660 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 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -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 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -4.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 -3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 2 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 15 2 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 16 1 0 0 0 0 6 8 1 0 0 0 0 6 16 1 0 0 0 0 7 21 1 0 0 0 0 8 21 1 0 0 0 0 9 11 1 0 0 0 0 9 22 1 0 0 0 0 10 12 1 0 0 0 0 10 22 1 0 0 0 0 11 23 1 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 18 1 0 0 0 0 15 22 1 0 0 0 0 16 23 1 0 0 0 0 17 24 2 0 0 0 0 17 25 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 28 1 0 0 0 0 25 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB003320
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	173614
ChEBI
CAS Number

Drug Properties

Molecular Weight	345.22
ALogP	-1.4354
MLogP	2.67
XLogP	-1.118
HDA	7
HBD	3
Rotatable Bonds	7
TPSA	96.89
RO5 Violation	0