NPASS drugs

Drug Information

Drug ID:	NPD3038
Drug Name:	4991W93
Molecular Formula:	C18H23N3O2
Canonical SMILES:	CN([C@@H]1C[C@H](C1)c1c[nH]c2c1cc(cc2)C[C@H]1COC(=N1)O)C
Standard InCHI:	InChI=1S/C18H23N3O2/c1-21(2)14-7-12(8-14)16-9-19-17-4-3-11(6-15(16)17)5-13-10-23-18(22)20-13/h3-4,6,9,12-14,19H,5,7-8,10H2,1-2H3,(H,20,22)/t12-,13-,14-/m0/s1
Standard InCHIKey:	JLDUTSKKXXJGGG-IHRRRGAJSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3038

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	248
0.1-0.2	1584
0.2-0.3	12724
0.3-0.4	11420
0.4-0.5	2201
0.5-0.6	1298
0.6-0.7	954
0.7-0.8	379
0.8-0.85	63
0.85-0.9	19
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	0.8675	NPC311276
High Similarity	0.8659	NPC469762
High Similarity	0.8598	NPC469785
High Similarity	0.8589	NPC73952
High Similarity	0.8589	NPC469760
High Similarity	0.8589	NPC469763
High Similarity	0.8589	NPC469786
High Similarity	0.8589	NPC469765
High Similarity	0.8589	NPC259644
High Similarity	0.8589	NPC25008
High Similarity	0.8571	NPC49954
High Similarity	0.8571	NPC160105
High Similarity	0.8571	NPC474561
High Similarity	0.8537	NPC211572
High Similarity	0.8537	NPC80597
High Similarity	0.8537	NPC212376
High Similarity	0.8537	NPC70922
High Similarity	0.8537	NPC75540
High Similarity	0.8523	NPC474707
Intermediate Similarity	0.8475	NPC204565
Intermediate Similarity	0.8475	NPC317030
Intermediate Similarity	0.8452	NPC194640
Intermediate Similarity	0.8427	NPC65215
Intermediate Similarity	0.8427	NPC173028
Intermediate Similarity	0.8412	NPC201700
Intermediate Similarity	0.84	NPC233936
Intermediate Similarity	0.8393	NPC282231
Intermediate Similarity	0.8372	NPC314603
Intermediate Similarity	0.8353	NPC54988
Intermediate Similarity	0.8343	NPC40779
Intermediate Similarity	0.8333	NPC279918
Intermediate Similarity	0.8333	NPC314372
Intermediate Similarity	0.8333	NPC68354
Intermediate Similarity	0.8323	NPC190296
Intermediate Similarity	0.8304	NPC63751
Intermediate Similarity	0.8242	NPC474177
Intermediate Similarity	0.8242	NPC24678
Intermediate Similarity	0.8242	NPC105818
Intermediate Similarity	0.8218	NPC275305
Intermediate Similarity	0.8218	NPC37423
Intermediate Similarity	0.8212	NPC235684
Intermediate Similarity	0.8197	NPC133366
Intermediate Similarity	0.8166	NPC230869
Intermediate Similarity	0.8156	NPC163421
Intermediate Similarity	0.8156	NPC188387
Intermediate Similarity	0.815	NPC194411
Intermediate Similarity	0.8137	NPC73767
Intermediate Similarity	0.8125	NPC59269
Intermediate Similarity	0.8125	NPC151939
Intermediate Similarity	0.811	NPC159856
Intermediate Similarity	0.8086	NPC469767
Intermediate Similarity	0.8086	NPC469779
Intermediate Similarity	0.8086	NPC469780
Intermediate Similarity	0.8086	NPC469784
Intermediate Similarity	0.8086	NPC469783
Intermediate Similarity	0.8086	NPC469761
Intermediate Similarity	0.8086	NPC469768
Intermediate Similarity	0.8079	NPC176199
Intermediate Similarity	0.8079	NPC215795
Intermediate Similarity	0.8079	NPC213468
Intermediate Similarity	0.8077	NPC95783
Intermediate Similarity	0.807	NPC16667
Intermediate Similarity	0.8068	NPC267885
Intermediate Similarity	0.8045	NPC163055
Intermediate Similarity	0.8037	NPC469766
Intermediate Similarity	0.8035	NPC49217
Intermediate Similarity	0.8034	NPC300688
Intermediate Similarity	0.8025	NPC110126
Intermediate Similarity	0.8023	NPC14113
Intermediate Similarity	0.8023	NPC248454
Intermediate Similarity	0.8023	NPC102423
Intermediate Similarity	0.8023	NPC145885
Intermediate Similarity	0.8023	NPC84827
Intermediate Similarity	0.8022	NPC213629
Intermediate Similarity	0.8012	NPC471957
Intermediate Similarity	0.8012	NPC84911
Intermediate Similarity	0.8012	NPC131718
Intermediate Similarity	0.8011	NPC149155
Intermediate Similarity	0.8011	NPC110500
Intermediate Similarity	0.8011	NPC203468
Intermediate Similarity	0.8011	NPC94752
Intermediate Similarity	0.8011	NPC229332
Intermediate Similarity	0.7978	NPC248041
Intermediate Similarity	0.7978	NPC126709
Intermediate Similarity	0.7956	NPC280290
Intermediate Similarity	0.7955	NPC313791
Intermediate Similarity	0.7955	NPC34508
Intermediate Similarity	0.7953	NPC56765
Intermediate Similarity	0.7953	NPC206819
Intermediate Similarity	0.7953	NPC135141
Intermediate Similarity	0.7953	NPC318065
Intermediate Similarity	0.7953	NPC92796
Intermediate Similarity	0.795	NPC96102
Intermediate Similarity	0.795	NPC261195
Intermediate Similarity	0.795	NPC29886
Intermediate Similarity	0.7937	NPC300183
Intermediate Similarity	0.7923	NPC46413
Intermediate Similarity	0.7919	NPC90723
Intermediate Similarity	0.7917	NPC53947
Intermediate Similarity	0.7903	NPC157828
Intermediate Similarity	0.7903	NPC195239
Intermediate Similarity	0.7901	NPC105127
Intermediate Similarity	0.7901	NPC228835
Intermediate Similarity	0.7898	NPC470498
Intermediate Similarity	0.7889	NPC71037
Intermediate Similarity	0.7886	NPC78020
Intermediate Similarity	0.7882	NPC38736
Intermediate Similarity	0.7877	NPC283219
Intermediate Similarity	0.7876	NPC314957
Intermediate Similarity	0.7874	NPC470508
Intermediate Similarity	0.7872	NPC473640
Intermediate Similarity	0.7861	NPC11445
Intermediate Similarity	0.7849	NPC67056
Intermediate Similarity	0.7845	NPC469358
Intermediate Similarity	0.7841	NPC280548
Intermediate Similarity	0.7836	NPC285469
Intermediate Similarity	0.7831	NPC100321
Intermediate Similarity	0.7826	NPC321708
Intermediate Similarity	0.7824	NPC200214
Intermediate Similarity	0.7809	NPC189812
Intermediate Similarity	0.7809	NPC329688
Intermediate Similarity	0.7802	NPC165495
Intermediate Similarity	0.7801	NPC193761
Intermediate Similarity	0.7778	NPC270009
Intermediate Similarity	0.7778	NPC207726
Intermediate Similarity	0.7765	NPC216713
Intermediate Similarity	0.776	NPC98715
Intermediate Similarity	0.776	NPC15102
Intermediate Similarity	0.7758	NPC279081
Intermediate Similarity	0.7751	NPC124005
Intermediate Similarity	0.7749	NPC475506
Intermediate Similarity	0.7746	NPC41257
Intermediate Similarity	0.7738	NPC288838
Intermediate Similarity	0.7737	NPC293917
Intermediate Similarity	0.7708	NPC476874
Intermediate Similarity	0.7708	NPC155143
Intermediate Similarity	0.7702	NPC82295
Intermediate Similarity	0.7692	NPC192270
Intermediate Similarity	0.7688	NPC286427
Intermediate Similarity	0.7684	NPC317430
Intermediate Similarity	0.7684	NPC171317
Intermediate Similarity	0.768	NPC11126
Intermediate Similarity	0.768	NPC141377
Intermediate Similarity	0.7676	NPC17059
Intermediate Similarity	0.7674	NPC477815
Intermediate Similarity	0.7674	NPC470507
Intermediate Similarity	0.7667	NPC288785
Intermediate Similarity	0.7654	NPC472123
Intermediate Similarity	0.7653	NPC478158
Intermediate Similarity	0.7651	NPC230002
Intermediate Similarity	0.7647	NPC37548
Intermediate Similarity	0.7647	NPC187951
Intermediate Similarity	0.7641	NPC225821
Intermediate Similarity	0.7641	NPC46225
Intermediate Similarity	0.7624	NPC111275
Intermediate Similarity	0.7609	NPC284678
Intermediate Similarity	0.7602	NPC258062
Intermediate Similarity	0.7602	NPC127677
Intermediate Similarity	0.76	NPC44773
Intermediate Similarity	0.76	NPC473320
Intermediate Similarity	0.76	NPC215584
Intermediate Similarity	0.7594	NPC469501
Intermediate Similarity	0.7594	NPC469470
Intermediate Similarity	0.7592	NPC265576
Intermediate Similarity	0.7588	NPC54744
Intermediate Similarity	0.7586	NPC216643
Intermediate Similarity	0.7586	NPC129721
Intermediate Similarity	0.7582	NPC55772
Intermediate Similarity	0.7563	NPC271862
Intermediate Similarity	0.7558	NPC470233
Intermediate Similarity	0.7554	NPC19679
Intermediate Similarity	0.7554	NPC139291
Intermediate Similarity	0.7554	NPC472108
Intermediate Similarity	0.7554	NPC48938
Intermediate Similarity	0.7551	NPC54420
Intermediate Similarity	0.7544	NPC321911
Intermediate Similarity	0.7539	NPC262898
Intermediate Similarity	0.7538	NPC473376
Intermediate Similarity	0.7529	NPC51054
Intermediate Similarity	0.7529	NPC143872
Intermediate Similarity	0.7529	NPC184476
Intermediate Similarity	0.7529	NPC129042
Intermediate Similarity	0.7528	NPC109447
Intermediate Similarity	0.7527	NPC315555
Intermediate Similarity	0.7527	NPC171171
Intermediate Similarity	0.7515	NPC242556
Intermediate Similarity	0.7514	NPC476118
Intermediate Similarity	0.7514	NPC469938
Intermediate Similarity	0.7514	NPC472294
Intermediate Similarity	0.7513	NPC473342
Intermediate Similarity	0.7513	NPC477167
Intermediate Similarity	0.75	NPC470499
Intermediate Similarity	0.75	NPC63157
Intermediate Similarity	0.75	NPC6982
Intermediate Similarity	0.75	NPC473868
Intermediate Similarity	0.7487	NPC179701
Intermediate Similarity	0.7485	NPC179787
Intermediate Similarity	0.7485	NPC469811
Intermediate Similarity	0.7485	NPC21605
Intermediate Similarity	0.7485	NPC201380

Drug Structure

NPD3038 OpenBabel08211702562D 25 28 0 0 1 0 0 0 0 0999 V2000 1.4483 -2.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 -1.4483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6921 0.6553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1474 1.4940 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7827 -1.0743 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -0.2880 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 1.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5507 1.6948 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3260 -0.1833 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2381 -0.2357 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7813 -1.0220 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6948 0.5507 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 1.4417 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3442 -1.4408 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4417 2.1488 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4107 -1.7991 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 -1.7071 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.1829 -1.9854 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2919 -0.4421 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5981 3.1365 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0739 -1.5314 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 4 2 0 0 0 0 3 11 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 6 11 2 0 0 0 0 6 15 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 16 2 0 0 0 0 9 19 1 0 0 0 0 10 13 1 0 0 0 0 10 23 1 0 0 0 0 12 16 1 6 0 0 0 13 5 1 6 0 0 0 13 20 1 0 0 0 0 14 21 1 1 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 22 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012167
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	313.18
ALogP	0.3328
MLogP	2.89
XLogP	2.585
HDA	5
HBD	2
Rotatable Bonds	7
TPSA	60.85
RO5 Violation	0