NPASS drugs

Drug Information

Drug ID:	NPD5107
Drug Name:
Molecular Formula:	C22H26N2O3
Canonical SMILES:	COc1ccc(cc1)CCCOC(c1ccc(cc1)OC)Cn1ccnc1
Standard InCHI:	InChI=1S/C22H26N2O3/c1-25-20-9-5-18(6-10-20)4-3-15-27-22(16-24-14-13-23-17-24)19-7-11-21(26-2)12-8-19/h5-14,17,22H,3-4,15-16H2,1-2H3
Standard InCHIKey:	HLMBXBGDBBCYII-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5107

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	326
0.1-0.2	1852
0.2-0.3	10001
0.3-0.4	2932
0.4-0.5	12267
0.5-0.6	3326
0.6-0.7	173
0.7-0.8	13
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	0.7857	NPC242923
Intermediate Similarity	0.7586	NPC308906
Intermediate Similarity	0.7539	NPC280638
Intermediate Similarity	0.7535	NPC477795
Intermediate Similarity	0.7535	NPC477806
Intermediate Similarity	0.7535	NPC477805
Intermediate Similarity	0.7535	NPC477796
Intermediate Similarity	0.7315	NPC471614
Intermediate Similarity	0.7311	NPC160666
Intermediate Similarity	0.7233	NPC12100
Intermediate Similarity	0.7192	NPC113369
Intermediate Similarity	0.7177	NPC17305
Intermediate Similarity	0.7	NPC136924
Remote Similarity	0.6955	NPC30540
Remote Similarity	0.6901	NPC46970
Remote Similarity	0.6837	NPC35761
Remote Similarity	0.6792	NPC467439
Remote Similarity	0.6766	NPC267928
Remote Similarity	0.6743	NPC237978
Remote Similarity	0.6707	NPC211218
Remote Similarity	0.6705	NPC83289
Remote Similarity	0.6705	NPC189724
Remote Similarity	0.6705	NPC212850
Remote Similarity	0.6697	NPC323244
Remote Similarity	0.6682	NPC250178
Remote Similarity	0.6648	NPC247298
Remote Similarity	0.6636	NPC115595
Remote Similarity	0.6635	NPC26679
Remote Similarity	0.6634	NPC54537
Remote Similarity	0.6603	NPC287208
Remote Similarity	0.6585	NPC19872
Remote Similarity	0.6577	NPC328924
Remote Similarity	0.6575	NPC245974
Remote Similarity	0.657	NPC475774
Remote Similarity	0.6569	NPC127085
Remote Similarity	0.6568	NPC62101
Remote Similarity	0.6568	NPC95733
Remote Similarity	0.6561	NPC254700
Remote Similarity	0.6557	NPC471603
Remote Similarity	0.6493	NPC185782
Remote Similarity	0.6493	NPC174758
Remote Similarity	0.649	NPC245816
Remote Similarity	0.649	NPC476138
Remote Similarity	0.6473	NPC232727
Remote Similarity	0.6471	NPC187145
Remote Similarity	0.6466	NPC472031
Remote Similarity	0.6466	NPC472066
Remote Similarity	0.6466	NPC472067
Remote Similarity	0.645	NPC472068
Remote Similarity	0.6433	NPC29477
Remote Similarity	0.6432	NPC469975
Remote Similarity	0.6429	NPC469554
Remote Similarity	0.6414	NPC150447
Remote Similarity	0.639	NPC473053
Remote Similarity	0.6385	NPC167860
Remote Similarity	0.6385	NPC123976
Remote Similarity	0.6384	NPC237227
Remote Similarity	0.6381	NPC329708
Remote Similarity	0.6381	NPC47059
Remote Similarity	0.6381	NPC118832
Remote Similarity	0.6381	NPC274291
Remote Similarity	0.6381	NPC470500
Remote Similarity	0.6381	NPC264166
Remote Similarity	0.6381	NPC165349
Remote Similarity	0.6368	NPC82548
Remote Similarity	0.6346	NPC176538
Remote Similarity	0.6346	NPC477019
Remote Similarity	0.6338	NPC174672
Remote Similarity	0.6324	NPC195268
Remote Similarity	0.6324	NPC133140
Remote Similarity	0.6313	NPC8022
Remote Similarity	0.6313	NPC274982
Remote Similarity	0.6313	NPC470799
Remote Similarity	0.6307	NPC274732
Remote Similarity	0.6303	NPC210256
Remote Similarity	0.6303	NPC257511
Remote Similarity	0.63	NPC223223
Remote Similarity	0.6296	NPC476287
Remote Similarity	0.6295	NPC314954
Remote Similarity	0.6293	NPC289786
Remote Similarity	0.6293	NPC198673
Remote Similarity	0.6293	NPC226202
Remote Similarity	0.6293	NPC84853
Remote Similarity	0.6289	NPC476518
Remote Similarity	0.6283	NPC101543
Remote Similarity	0.6281	NPC219963
Remote Similarity	0.6272	NPC263835
Remote Similarity	0.6257	NPC13397
Remote Similarity	0.6256	NPC121658
Remote Similarity	0.6256	NPC14651
Remote Similarity	0.6256	NPC472289
Remote Similarity	0.625	NPC168911
Remote Similarity	0.6244	NPC471448
Remote Similarity	0.6234	NPC99891
Remote Similarity	0.6227	NPC193267
Remote Similarity	0.6227	NPC213530
Remote Similarity	0.6226	NPC285558
Remote Similarity	0.6223	NPC472434
Remote Similarity	0.622	NPC4071
Remote Similarity	0.622	NPC476582
Remote Similarity	0.622	NPC476578
Remote Similarity	0.6215	NPC471953
Remote Similarity	0.6215	NPC476465
Remote Similarity	0.6213	NPC256369
Remote Similarity	0.62	NPC266551
Remote Similarity	0.62	NPC470474
Remote Similarity	0.62	NPC161887
Remote Similarity	0.6198	NPC22014
Remote Similarity	0.6197	NPC472111
Remote Similarity	0.6195	NPC92111
Remote Similarity	0.6188	NPC299583
Remote Similarity	0.6188	NPC20249
Remote Similarity	0.6186	NPC469589
Remote Similarity	0.6184	NPC141053
Remote Similarity	0.6172	NPC239954
Remote Similarity	0.6171	NPC310118
Remote Similarity	0.6168	NPC303370
Remote Similarity	0.6168	NPC313189
Remote Similarity	0.6164	NPC288349
Remote Similarity	0.6162	NPC9373
Remote Similarity	0.6157	NPC290689
Remote Similarity	0.6154	NPC228206
Remote Similarity	0.615	NPC36229
Remote Similarity	0.615	NPC476581
Remote Similarity	0.615	NPC16452
Remote Similarity	0.615	NPC282531
Remote Similarity	0.6146	NPC76748
Remote Similarity	0.6143	NPC18487
Remote Similarity	0.6143	NPC187558
Remote Similarity	0.6142	NPC111624
Remote Similarity	0.6141	NPC178466
Remote Similarity	0.6141	NPC63628
Remote Similarity	0.6139	NPC284678
Remote Similarity	0.6135	NPC307963
Remote Similarity	0.6127	NPC255253
Remote Similarity	0.6126	NPC54066
Remote Similarity	0.6118	NPC43275
Remote Similarity	0.6114	NPC121772
Remote Similarity	0.6114	NPC177404
Remote Similarity	0.6106	NPC110151
Remote Similarity	0.6101	NPC296482
Remote Similarity	0.6101	NPC53069
Remote Similarity	0.6101	NPC202768
Remote Similarity	0.6098	NPC296527
Remote Similarity	0.6096	NPC277857
Remote Similarity	0.6096	NPC115144
Remote Similarity	0.6092	NPC56271
Remote Similarity	0.6087	NPC324149
Remote Similarity	0.6083	NPC472435
Remote Similarity	0.6082	NPC472923
Remote Similarity	0.6073	NPC266931
Remote Similarity	0.6068	NPC134079
Remote Similarity	0.6063	NPC238945
Remote Similarity	0.6056	NPC29650
Remote Similarity	0.605	NPC26543
Remote Similarity	0.6048	NPC224928
Remote Similarity	0.6044	NPC312770
Remote Similarity	0.6044	NPC204848
Remote Similarity	0.6044	NPC160607
Remote Similarity	0.6044	NPC41473
Remote Similarity	0.6044	NPC14600
Remote Similarity	0.6043	NPC316756
Remote Similarity	0.604	NPC144114
Remote Similarity	0.6038	NPC315957
Remote Similarity	0.6038	NPC234197
Remote Similarity	0.6034	NPC118419
Remote Similarity	0.6032	NPC182119
Remote Similarity	0.6027	NPC60621
Remote Similarity	0.6026	NPC260434
Remote Similarity	0.6022	NPC138365
Remote Similarity	0.6019	NPC135549
Remote Similarity	0.6018	NPC170114
Remote Similarity	0.6018	NPC125597
Remote Similarity	0.601	NPC79213
Remote Similarity	0.601	NPC85482
Remote Similarity	0.6009	NPC31930
Remote Similarity	0.6009	NPC168209
Remote Similarity	0.6009	NPC5145
Remote Similarity	0.6009	NPC292958
Remote Similarity	0.6008	NPC472436
Remote Similarity	0.6	NPC39092
Remote Similarity	0.6	NPC251090
Remote Similarity	0.6	NPC475998
Remote Similarity	0.6	NPC295452
Remote Similarity	0.6	NPC171393
Remote Similarity	0.6	NPC323948
Remote Similarity	0.5991	NPC287437
Remote Similarity	0.5991	NPC295228
Remote Similarity	0.599	NPC271792
Remote Similarity	0.599	NPC292003
Remote Similarity	0.5989	NPC313414
Remote Similarity	0.5988	NPC321133
Remote Similarity	0.5981	NPC295898
Remote Similarity	0.5974	NPC220852
Remote Similarity	0.5973	NPC470549
Remote Similarity	0.5973	NPC122436
Remote Similarity	0.5969	NPC471178
Remote Similarity	0.5969	NPC247251
Remote Similarity	0.5964	NPC469594
Remote Similarity	0.5961	NPC118776

Drug Structure

NPD5107 OpenBabel08211706322D 27 29 0 0 1 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 5.1962 3.0000 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 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 6.0622 -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 2.5981 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 6.9282 -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 3.4641 2.0000 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 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 -0.9135 0.4067 0.0000 C 0 0 0 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 2.5981 0.5000 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 4.3301 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 3 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 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 0.5000 0.0000 O 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 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 18 1 0 0 0 0 5 9 1 0 0 0 0 5 18 2 0 0 0 0 6 10 2 0 0 0 0 6 18 1 0 0 0 0 7 11 1 0 0 0 0 7 19 2 0 0 0 0 8 12 2 0 0 0 0 8 19 1 0 0 0 0 9 20 2 0 0 0 0 10 20 1 0 0 0 0 11 21 2 0 0 0 0 12 21 1 0 0 0 0 13 14 2 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 15 27 1 0 0 0 0 16 22 1 0 0 0 0 16 24 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 19 22 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 22 27 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB011501
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	104956
ChEBI
CAS Number

Drug Properties

Molecular Weight	366.19
ALogP	-0.4973
MLogP	3.33
XLogP	4.566
HDA	3
HBD	0
Rotatable Bonds	12
TPSA	45.51
RO5 Violation	0