NPASS drugs

Drug Information

Drug ID:	NPD2125
Drug Name:
Molecular Formula:	C16H20N2OS
Canonical SMILES:	CSCC1CN(C)[C@H]2[C@H](O1)c1cccc3c1c(C2)c[nH]3
Standard InCHI:	InChI=1S/C16H20N2OS/c1-18-8-11(9-20-2)19-16-12-4-3-5-13-15(12)10(7-17-13)6-14(16)18/h3-5,7,11,14,16-17H,6,8-9H2,1-2H3/t11?,14-,16-/m1/s1
Standard InCHIKey:	GYUHVILBXXBZDS-PXFYRTPJSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD2125

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	410
0.1-0.2	2081
0.2-0.3	10180
0.3-0.4	12405
0.4-0.5	2672
0.5-0.6	1522
0.6-0.7	1292
0.7-0.8	327
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	0.829	NPC95783
Intermediate Similarity	0.799	NPC251936
Intermediate Similarity	0.7971	NPC208284
Intermediate Similarity	0.7938	NPC284678
Intermediate Similarity	0.7795	NPC19679
Intermediate Similarity	0.7795	NPC163055
Intermediate Similarity	0.7789	NPC92111
Intermediate Similarity	0.7772	NPC248454
Intermediate Similarity	0.7739	NPC76748
Intermediate Similarity	0.7701	NPC56765
Intermediate Similarity	0.7696	NPC32200
Intermediate Similarity	0.7692	NPC300688
Intermediate Similarity	0.7688	NPC296527
Intermediate Similarity	0.768	NPC68354
Intermediate Similarity	0.768	NPC151939
Intermediate Similarity	0.7668	NPC275305
Intermediate Similarity	0.7668	NPC37423
Intermediate Similarity	0.7641	NPC215795
Intermediate Similarity	0.7641	NPC176199
Intermediate Similarity	0.7624	NPC307963
Intermediate Similarity	0.7617	NPC313791
Intermediate Similarity	0.7604	NPC194411
Intermediate Similarity	0.7596	NPC285558
Intermediate Similarity	0.7579	NPC311276
Intermediate Similarity	0.7552	NPC63751
Intermediate Similarity	0.7513	NPC318065
Intermediate Similarity	0.7513	NPC206819
Intermediate Similarity	0.75	NPC474561
Intermediate Similarity	0.75	NPC171171
Intermediate Similarity	0.75	NPC49954
Intermediate Similarity	0.7488	NPC472027
Intermediate Similarity	0.7488	NPC329793
Intermediate Similarity	0.7488	NPC99666
Intermediate Similarity	0.7488	NPC176538
Intermediate Similarity	0.7488	NPC329747
Intermediate Similarity	0.7487	NPC102423
Intermediate Similarity	0.7474	NPC131718
Intermediate Similarity	0.7464	NPC476138
Intermediate Similarity	0.7464	NPC245816
Intermediate Similarity	0.7463	NPC251090
Intermediate Similarity	0.7461	NPC201700
Intermediate Similarity	0.7455	NPC180504
Intermediate Similarity	0.745	NPC476319
Intermediate Similarity	0.7449	NPC150048
Intermediate Similarity	0.7449	NPC203754
Intermediate Similarity	0.7437	NPC48938
Intermediate Similarity	0.7435	NPC282231
Intermediate Similarity	0.7429	NPC475070
Intermediate Similarity	0.7427	NPC229332
Intermediate Similarity	0.7421	NPC230869
Intermediate Similarity	0.7418	NPC5145
Intermediate Similarity	0.7416	NPC193761
Intermediate Similarity	0.7411	NPC211997
Intermediate Similarity	0.7409	NPC54988
Intermediate Similarity	0.7409	NPC160105
Intermediate Similarity	0.7404	NPC19872
Intermediate Similarity	0.74	NPC204717
Intermediate Similarity	0.7398	NPC329688
Intermediate Similarity	0.7398	NPC189812
Intermediate Similarity	0.7396	NPC194640
Intermediate Similarity	0.7395	NPC473757
Intermediate Similarity	0.7387	NPC233936
Intermediate Similarity	0.7382	NPC279918
Intermediate Similarity	0.7379	NPC13880
Intermediate Similarity	0.7379	NPC205403
Intermediate Similarity	0.7368	NPC232727
Intermediate Similarity	0.7366	NPC474177
Intermediate Similarity	0.7363	NPC314002
Intermediate Similarity	0.7363	NPC473189
Intermediate Similarity	0.7363	NPC15102
Intermediate Similarity	0.7361	NPC470549
Intermediate Similarity	0.736	NPC134586
Intermediate Similarity	0.735	NPC220765
Intermediate Similarity	0.7349	NPC94157
Intermediate Similarity	0.7349	NPC26679
Intermediate Similarity	0.7345	NPC24802
Intermediate Similarity	0.734	NPC216713
Intermediate Similarity	0.7336	NPC167860
Intermediate Similarity	0.7336	NPC123976
Intermediate Similarity	0.7333	NPC469554
Intermediate Similarity	0.733	NPC133366
Intermediate Similarity	0.733	NPC41257
Intermediate Similarity	0.7327	NPC474707
Intermediate Similarity	0.7327	NPC170114
Intermediate Similarity	0.7324	NPC314957
Intermediate Similarity	0.7323	NPC59269
Intermediate Similarity	0.7316	NPC469785
Intermediate Similarity	0.7315	NPC266931
Intermediate Similarity	0.7315	NPC478074
Intermediate Similarity	0.7308	NPC265576
Intermediate Similarity	0.7306	NPC90723
Intermediate Similarity	0.7302	NPC469765
Intermediate Similarity	0.7302	NPC25008
Intermediate Similarity	0.7302	NPC469763
Intermediate Similarity	0.7302	NPC469786
Intermediate Similarity	0.7302	NPC73952
Intermediate Similarity	0.7302	NPC469760
Intermediate Similarity	0.7302	NPC259644
Intermediate Similarity	0.7299	NPC477135
Intermediate Similarity	0.7292	NPC44773
Intermediate Similarity	0.7292	NPC215584
Intermediate Similarity	0.7291	NPC317030
Intermediate Similarity	0.7291	NPC204565
Intermediate Similarity	0.729	NPC473181
Intermediate Similarity	0.7286	NPC6093
Intermediate Similarity	0.7282	NPC317430
Intermediate Similarity	0.7277	NPC188387
Intermediate Similarity	0.7277	NPC323927
Intermediate Similarity	0.7277	NPC286427
Intermediate Similarity	0.7277	NPC163421
Intermediate Similarity	0.7277	NPC469762
Intermediate Similarity	0.7269	NPC118940
Intermediate Similarity	0.7265	NPC472762
Intermediate Similarity	0.7264	NPC469358
Intermediate Similarity	0.7264	NPC470500
Intermediate Similarity	0.7263	NPC75540
Intermediate Similarity	0.7263	NPC211572
Intermediate Similarity	0.7263	NPC212376
Intermediate Similarity	0.7263	NPC70922
Intermediate Similarity	0.7263	NPC80597
Intermediate Similarity	0.7259	NPC34508
Intermediate Similarity	0.7259	NPC314603
Intermediate Similarity	0.7256	NPC471304
Intermediate Similarity	0.7256	NPC199667
Intermediate Similarity	0.7255	NPC65215
Intermediate Similarity	0.7255	NPC173028
Intermediate Similarity	0.7251	NPC476874
Intermediate Similarity	0.7249	NPC470823
Intermediate Similarity	0.7243	NPC476465
Intermediate Similarity	0.7243	NPC475910
Intermediate Similarity	0.7238	NPC121772
Intermediate Similarity	0.7238	NPC315957
Intermediate Similarity	0.7236	NPC14113
Intermediate Similarity	0.7236	NPC84827
Intermediate Similarity	0.7236	NPC145885
Intermediate Similarity	0.7235	NPC162530
Intermediate Similarity	0.7235	NPC475602
Intermediate Similarity	0.7235	NPC471080
Intermediate Similarity	0.7235	NPC469592
Intermediate Similarity	0.7233	NPC324149
Intermediate Similarity	0.7217	NPC475774
Intermediate Similarity	0.7216	NPC40779
Intermediate Similarity	0.7211	NPC200214
Intermediate Similarity	0.7209	NPC185782
Intermediate Similarity	0.7206	NPC46580
Intermediate Similarity	0.7202	NPC478157
Intermediate Similarity	0.72	NPC314954
Intermediate Similarity	0.7198	NPC198673
Intermediate Similarity	0.7198	NPC106937
Intermediate Similarity	0.7196	NPC24678
Intermediate Similarity	0.7196	NPC105818
Intermediate Similarity	0.7196	NPC33421
Intermediate Similarity	0.7195	NPC132642
Intermediate Similarity	0.7194	NPC154293
Intermediate Similarity	0.7192	NPC62510
Intermediate Similarity	0.7189	NPC110602
Intermediate Similarity	0.7189	NPC75726
Intermediate Similarity	0.7189	NPC473180
Intermediate Similarity	0.7189	NPC31385
Intermediate Similarity	0.7188	NPC60006
Intermediate Similarity	0.7183	NPC470505
Intermediate Similarity	0.7182	NPC281049
Intermediate Similarity	0.7181	NPC49547
Intermediate Similarity	0.7181	NPC471957
Intermediate Similarity	0.7179	NPC471891
Intermediate Similarity	0.7178	NPC472108
Intermediate Similarity	0.7178	NPC139291
Intermediate Similarity	0.7178	NPC176127
Intermediate Similarity	0.7177	NPC77555
Intermediate Similarity	0.7176	NPC11464
Intermediate Similarity	0.7176	NPC126066
Intermediate Similarity	0.7176	NPC123839
Intermediate Similarity	0.7171	NPC242928
Intermediate Similarity	0.7171	NPC246700
Intermediate Similarity	0.7169	NPC36405
Intermediate Similarity	0.7162	NPC295228
Intermediate Similarity	0.7162	NPC471506
Intermediate Similarity	0.7157	NPC280548
Intermediate Similarity	0.7156	NPC214428
Intermediate Similarity	0.7156	NPC476287
Intermediate Similarity	0.715	NPC184964
Intermediate Similarity	0.7149	NPC193267
Intermediate Similarity	0.7149	NPC213530
Intermediate Similarity	0.7143	NPC98371
Intermediate Similarity	0.7143	NPC470499
Intermediate Similarity	0.7143	NPC168911
Intermediate Similarity	0.7143	NPC245348
Intermediate Similarity	0.7143	NPC313884
Intermediate Similarity	0.7143	NPC235885
Intermediate Similarity	0.7135	NPC51054
Intermediate Similarity	0.713	NPC201697
Intermediate Similarity	0.713	NPC478158
Intermediate Similarity	0.7129	NPC71037
Intermediate Similarity	0.7123	NPC267423
Intermediate Similarity	0.7116	NPC193777
Intermediate Similarity	0.7116	NPC166492
Intermediate Similarity	0.7116	NPC473362
Intermediate Similarity	0.7114	NPC270009
Intermediate Similarity	0.7114	NPC141377
Intermediate Similarity	0.7114	NPC472443

Drug Structure

NPD2125 OpenBabel08211701392D 21 24 0 0 1 0 0 0 0 0999 V2000 -0.0006 2.7269 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -0.0240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3211 -1.3397 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5474 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0946 -0.8930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 1.7870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0945 1.7872 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7740 1.3400 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5878 -0.0237 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3209 1.3405 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7738 0.4465 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 1.5473 0.0002 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0947 0.0006 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 1.3403 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3209 0.4469 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7736 0.4469 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8682 0.4473 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0004 1.7868 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4021 0.4462 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 4.7665 0.2067 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 20 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 2 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 11 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 12 15 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 6 1 6 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 16 12 1 1 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010520
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	196868
ChEBI
CAS Number

Drug Properties

Molecular Weight	288.13
ALogP	0.1683
MLogP	2.78
XLogP	2.365
HDA	3
HBD	1
Rotatable Bonds	4
TPSA	53.56
RO5 Violation	0