NPASS drugs

Drug Information

Drug ID:	NPD3607
Drug Name:
Molecular Formula:	C19H26N2O
Canonical SMILES:	CCCN([C@H]1Cc2c[nH]c3c2c(C1)c(cc3)C(=O)C)CCC
Standard InCHI:	InChI=1S/C19H26N2O/c1-4-8-21(9-5-2)15-10-14-12-20-18-7-6-16(13(3)22)17(11-15)19(14)18/h6-7,12,15,20H,4-5,8-11H2,1-3H3/t15-/m0/s1
Standard InCHIKey:	CKYZLYQSDNLGPT-HNNXBMFYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3607

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	424
0.1-0.2	2709
0.2-0.3	11425
0.3-0.4	11672
0.4-0.5	2002
0.5-0.6	1133
0.6-0.7	992
0.7-0.8	485
0.8-0.85	45
0.85-0.9	3
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
High Similarity	0.8663	NPC284775
High Similarity	0.8655	NPC293216
High Similarity	0.8523	NPC477003
Intermediate Similarity	0.8444	NPC476460
Intermediate Similarity	0.8409	NPC470677
Intermediate Similarity	0.8393	NPC318065
Intermediate Similarity	0.8393	NPC206819
Intermediate Similarity	0.8393	NPC56765
Intermediate Similarity	0.8372	NPC194411
Intermediate Similarity	0.8352	NPC304203
Intermediate Similarity	0.8333	NPC76982
Intermediate Similarity	0.8304	NPC42372
Intermediate Similarity	0.8246	NPC90723
Intermediate Similarity	0.8229	NPC37423
Intermediate Similarity	0.8229	NPC275305
Intermediate Similarity	0.8202	NPC191415
Intermediate Similarity	0.8197	NPC47190
Intermediate Similarity	0.8176	NPC41257
Intermediate Similarity	0.8146	NPC477042
Intermediate Similarity	0.814	NPC21174
Intermediate Similarity	0.814	NPC271797
Intermediate Similarity	0.8136	NPC68354
Intermediate Similarity	0.8129	NPC44773
Intermediate Similarity	0.8129	NPC215584
Intermediate Similarity	0.8118	NPC286427
Intermediate Similarity	0.8108	NPC157828
Intermediate Similarity	0.8108	NPC195239
Intermediate Similarity	0.8092	NPC115232
Intermediate Similarity	0.809	NPC11126
Intermediate Similarity	0.809	NPC213468
Intermediate Similarity	0.809	NPC215795
Intermediate Similarity	0.809	NPC176199
Intermediate Similarity	0.8066	NPC99939
Intermediate Similarity	0.8066	NPC308931
Intermediate Similarity	0.8065	NPC11445
Intermediate Similarity	0.8056	NPC470205
Intermediate Similarity	0.8054	NPC326422
Intermediate Similarity	0.8053	NPC317701
Intermediate Similarity	0.8037	NPC73767
Intermediate Similarity	0.8034	NPC145885
Intermediate Similarity	0.8034	NPC84827
Intermediate Similarity	0.8034	NPC14113
Intermediate Similarity	0.8021	NPC227582
Intermediate Similarity	0.8012	NPC314372
Intermediate Similarity	0.8011	NPC228835
Intermediate Similarity	0.8011	NPC6982
Intermediate Similarity	0.8	NPC190296
Intermediate Similarity	0.8	NPC70949
Intermediate Similarity	0.7989	NPC83111
Intermediate Similarity	0.7989	NPC71132
Intermediate Similarity	0.7988	NPC469767
Intermediate Similarity	0.7988	NPC469780
Intermediate Similarity	0.7988	NPC469761
Intermediate Similarity	0.7988	NPC469783
Intermediate Similarity	0.7988	NPC469784
Intermediate Similarity	0.7988	NPC469779
Intermediate Similarity	0.7988	NPC469768
Intermediate Similarity	0.7967	NPC133003
Intermediate Similarity	0.7939	NPC469766
Intermediate Similarity	0.7937	NPC477004
Intermediate Similarity	0.7937	NPC74413
Intermediate Similarity	0.7931	NPC265100
Intermediate Similarity	0.7929	NPC105818
Intermediate Similarity	0.7929	NPC24678
Intermediate Similarity	0.7927	NPC110126
Intermediate Similarity	0.7926	NPC167710
Intermediate Similarity	0.7914	NPC84911
Intermediate Similarity	0.7895	NPC252338
Intermediate Similarity	0.7892	NPC324091
Intermediate Similarity	0.7889	NPC55772
Intermediate Similarity	0.7877	NPC267885
Intermediate Similarity	0.7861	NPC80681
Intermediate Similarity	0.7857	NPC102755
Intermediate Similarity	0.7853	NPC29886
Intermediate Similarity	0.7853	NPC96102
Intermediate Similarity	0.7853	NPC261195
Intermediate Similarity	0.7849	NPC51054
Intermediate Similarity	0.7836	NPC200214
Intermediate Similarity	0.7836	NPC469763
Intermediate Similarity	0.7836	NPC73952
Intermediate Similarity	0.7836	NPC469765
Intermediate Similarity	0.7836	NPC469760
Intermediate Similarity	0.7836	NPC25008
Intermediate Similarity	0.7836	NPC469786
Intermediate Similarity	0.7836	NPC259644
Intermediate Similarity	0.7833	NPC237188
Intermediate Similarity	0.7826	NPC235684
Intermediate Similarity	0.7824	NPC53947
Intermediate Similarity	0.7824	NPC33421
Intermediate Similarity	0.7821	NPC203468
Intermediate Similarity	0.7821	NPC110500
Intermediate Similarity	0.7821	NPC149155
Intermediate Similarity	0.7812	NPC260900
Intermediate Similarity	0.7807	NPC472292
Intermediate Similarity	0.7805	NPC105127
Intermediate Similarity	0.7798	NPC159856
Intermediate Similarity	0.7797	NPC78020
Intermediate Similarity	0.7796	NPC95783
Intermediate Similarity	0.7796	NPC154339
Intermediate Similarity	0.7791	NPC211572
Intermediate Similarity	0.7791	NPC80597
Intermediate Similarity	0.7791	NPC75540
Intermediate Similarity	0.7791	NPC70922
Intermediate Similarity	0.7791	NPC212376
Intermediate Similarity	0.779	NPC126709
Intermediate Similarity	0.779	NPC248041
Intermediate Similarity	0.7784	NPC17059
Intermediate Similarity	0.7778	NPC472293
Intermediate Similarity	0.7772	NPC98715
Intermediate Similarity	0.7771	NPC242116
Intermediate Similarity	0.7771	NPC214106
Intermediate Similarity	0.7766	NPC267343
Intermediate Similarity	0.776	NPC300183
Intermediate Similarity	0.7759	NPC92796
Intermediate Similarity	0.7759	NPC135141
Intermediate Similarity	0.7751	NPC288838
Intermediate Similarity	0.7742	NPC321708
Intermediate Similarity	0.774	NPC114637
Intermediate Similarity	0.7735	NPC111275
Intermediate Similarity	0.773	NPC94752
Intermediate Similarity	0.7722	NPC469529
Intermediate Similarity	0.7719	NPC471655
Intermediate Similarity	0.7717	NPC110158
Intermediate Similarity	0.7714	NPC470680
Intermediate Similarity	0.7714	NPC100104
Intermediate Similarity	0.7709	NPC262338
Intermediate Similarity	0.7706	NPC471957
Intermediate Similarity	0.7697	NPC201700
Intermediate Similarity	0.7696	NPC34837
Intermediate Similarity	0.7692	NPC283219
Intermediate Similarity	0.768	NPC151635
Intermediate Similarity	0.7672	NPC472210
Intermediate Similarity	0.7672	NPC81802
Intermediate Similarity	0.7672	NPC269886
Intermediate Similarity	0.7672	NPC472295
Intermediate Similarity	0.7672	NPC247735
Intermediate Similarity	0.7667	NPC161861
Intermediate Similarity	0.7667	NPC252572
Intermediate Similarity	0.7665	NPC279081
Intermediate Similarity	0.766	NPC138370
Intermediate Similarity	0.7657	NPC474492
Intermediate Similarity	0.7656	NPC237414
Intermediate Similarity	0.7656	NPC472297
Intermediate Similarity	0.7656	NPC472296
Intermediate Similarity	0.7654	NPC471943
Intermediate Similarity	0.7653	NPC46225
Intermediate Similarity	0.7653	NPC225821
Intermediate Similarity	0.765	NPC16659
Intermediate Similarity	0.7647	NPC103119
Intermediate Similarity	0.7644	NPC469785
Intermediate Similarity	0.764	NPC474561
Intermediate Similarity	0.764	NPC49954
Intermediate Similarity	0.7637	NPC157583
Intermediate Similarity	0.7634	NPC141612
Intermediate Similarity	0.7634	NPC17273
Intermediate Similarity	0.7634	NPC135601
Intermediate Similarity	0.7632	NPC202812
Intermediate Similarity	0.7629	NPC476073
Intermediate Similarity	0.7627	NPC311276
Intermediate Similarity	0.7627	NPC194640
Intermediate Similarity	0.7614	NPC258062
Intermediate Similarity	0.7614	NPC127677
Intermediate Similarity	0.7607	NPC82295
Intermediate Similarity	0.7604	NPC131887
Intermediate Similarity	0.7604	NPC67288
Intermediate Similarity	0.76	NPC469762
Intermediate Similarity	0.7598	NPC63751
Intermediate Similarity	0.7596	NPC265710
Intermediate Similarity	0.7594	NPC278434
Intermediate Similarity	0.7592	NPC102592
Intermediate Similarity	0.7592	NPC79356
Intermediate Similarity	0.7576	NPC271862
Intermediate Similarity	0.7571	NPC282231
Intermediate Similarity	0.756	NPC230002
Intermediate Similarity	0.7558	NPC321911
Intermediate Similarity	0.755	NPC153980
Intermediate Similarity	0.755	NPC6865
Intermediate Similarity	0.7545	NPC169433
Intermediate Similarity	0.7544	NPC143872
Intermediate Similarity	0.7543	NPC184476
Intermediate Similarity	0.7542	NPC160105
Intermediate Similarity	0.7541	NPC151939
Intermediate Similarity	0.7541	NPC473380
Intermediate Similarity	0.7541	NPC240088
Intermediate Similarity	0.754	NPC160381
Intermediate Similarity	0.7539	NPC294693
Intermediate Similarity	0.7529	NPC251391
Intermediate Similarity	0.7529	NPC325903
Intermediate Similarity	0.7529	NPC200743
Intermediate Similarity	0.7528	NPC40779
Intermediate Similarity	0.7527	NPC21429
Intermediate Similarity	0.7526	NPC216550
Intermediate Similarity	0.7514	NPC279918
Intermediate Similarity	0.7514	NPC473878
Intermediate Similarity	0.7513	NPC472112
Intermediate Similarity	0.7513	NPC477044
Intermediate Similarity	0.7513	NPC477041
Intermediate Similarity	0.75	NPC216643
Intermediate Similarity	0.75	NPC100726
Intermediate Similarity	0.75	NPC475450

Drug Structure

NPD3607 OpenBabel08211703112D 23 25 0 0 1 0 0 0 0 0999 V2000 3.5700 -5.2949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -4.0832 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9202 -3.9616 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7656 -4.3742 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8564 -3.1624 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8150 -2.3537 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8151 -1.4124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0660 -3.7444 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1568 -2.5327 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4461 -1.4118 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -2.8239 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6305 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0007 -3.7657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6306 -0.9410 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4463 -2.3531 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0005 -2.8242 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8158 -2.3534 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -0.9413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8157 -1.4121 0.0000 C 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 3.2616 -2.8237 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6308 -4.4652 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 0.6858 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 13 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 21 1 0 0 0 0 9 21 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 12 14 2 0 0 0 0 12 20 1 0 0 0 0 13 16 1 0 0 0 0 13 22 2 0 0 0 0 14 19 1 0 0 0 0 15 21 1 6 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 20 23 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB014201
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	132345
ChEBI
CAS Number

Drug Properties

Molecular Weight	298.20
ALogP	-1.0369
MLogP	3.22
XLogP	3.077
HDA	3
HBD	1
Rotatable Bonds	9
TPSA	36.1
RO5 Violation	0