NPASS drugs

Drug Information

Drug ID:	NPD5021
Drug Name:	7U85
Molecular Formula:	C22H24N2O2
Canonical SMILES:	OCC(NCc1ccc2c(c1)c1c3ccccc3ccc1n2C)(CO)C
Standard InCHI:	InChI=1S/C22H24N2O2/c1-22(13-25,14-26)23-12-15-7-9-19-18(11-15)21-17-6-4-3-5-16(17)8-10-20(21)24(19)2/h3-11,23,25-26H,12-14H2,1-2H3
Standard InCHIKey:	JVMISFXHWOKYOX-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5021

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	231
0.1-0.2	1824
0.2-0.3	11806
0.3-0.4	11985
0.4-0.5	2272
0.5-0.6	1500
0.6-0.7	954
0.7-0.8	303
0.8-0.85	14
0.85-0.9	1
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	0.8563	NPC68354
Intermediate Similarity	0.8443	NPC37423
Intermediate Similarity	0.8443	NPC275305
Intermediate Similarity	0.8294	NPC215795
Intermediate Similarity	0.8294	NPC176199
Intermediate Similarity	0.8263	NPC194411
Intermediate Similarity	0.816	NPC184476
Intermediate Similarity	0.8098	NPC470507
Intermediate Similarity	0.8098	NPC38736
Intermediate Similarity	0.8047	NPC280548
Intermediate Similarity	0.8025	NPC312092
Intermediate Similarity	0.8025	NPC33421
Intermediate Similarity	0.8024	NPC472587
Intermediate Similarity	0.8012	NPC44773
Intermediate Similarity	0.8012	NPC215584
Intermediate Similarity	0.7963	NPC124005
Intermediate Similarity	0.7952	NPC56765
Intermediate Similarity	0.7952	NPC206819
Intermediate Similarity	0.7952	NPC318065
Intermediate Similarity	0.7943	NPC19679
Intermediate Similarity	0.7892	NPC469762
Intermediate Similarity	0.7888	NPC314372
Intermediate Similarity	0.7882	NPC201700
Intermediate Similarity	0.7877	NPC95783
Intermediate Similarity	0.7871	NPC473930
Intermediate Similarity	0.787	NPC470508
Intermediate Similarity	0.7857	NPC16667
Intermediate Similarity	0.7853	NPC187951
Intermediate Similarity	0.7853	NPC37548
Intermediate Similarity	0.7849	NPC34508
Intermediate Similarity	0.7844	NPC41257
Intermediate Similarity	0.7831	NPC51054
Intermediate Similarity	0.7831	NPC469785
Intermediate Similarity	0.7814	NPC229332
Intermediate Similarity	0.7811	NPC90723
Intermediate Similarity	0.7806	NPC475450
Intermediate Similarity	0.7806	NPC179365
Intermediate Similarity	0.7803	NPC189812
Intermediate Similarity	0.7803	NPC329688
Intermediate Similarity	0.7798	NPC473320
Intermediate Similarity	0.7784	NPC286427
Intermediate Similarity	0.7778	NPC63751
Intermediate Similarity	0.7764	NPC190296
Intermediate Similarity	0.774	NPC472109
Intermediate Similarity	0.774	NPC472110
Intermediate Similarity	0.7738	NPC135141
Intermediate Similarity	0.7738	NPC92796
Intermediate Similarity	0.773	NPC129042
Intermediate Similarity	0.7727	NPC300688
Intermediate Similarity	0.7719	NPC54988
Intermediate Similarity	0.7716	NPC242556
Intermediate Similarity	0.7714	NPC151939
Intermediate Similarity	0.7711	NPC73952
Intermediate Similarity	0.7711	NPC469760
Intermediate Similarity	0.7711	NPC469765
Intermediate Similarity	0.7711	NPC259644
Intermediate Similarity	0.7711	NPC469786
Intermediate Similarity	0.7711	NPC25008
Intermediate Similarity	0.7711	NPC469763
Intermediate Similarity	0.7709	NPC474707
Intermediate Similarity	0.7706	NPC311276
Intermediate Similarity	0.7706	NPC40779
Intermediate Similarity	0.7697	NPC105818
Intermediate Similarity	0.7697	NPC24678
Intermediate Similarity	0.7688	NPC470498
Intermediate Similarity	0.7688	NPC104483
Intermediate Similarity	0.7683	NPC477134
Intermediate Similarity	0.7677	NPC473587
Intermediate Similarity	0.767	NPC270009
Intermediate Similarity	0.7667	NPC317030
Intermediate Similarity	0.7667	NPC204565
Intermediate Similarity	0.7665	NPC80597
Intermediate Similarity	0.7665	NPC212376
Intermediate Similarity	0.7665	NPC75540
Intermediate Similarity	0.7665	NPC211572
Intermediate Similarity	0.7665	NPC70922
Intermediate Similarity	0.7633	NPC67056
Intermediate Similarity	0.7633	NPC6436
Intermediate Similarity	0.7628	NPC475428
Intermediate Similarity	0.7625	NPC169433
Intermediate Similarity	0.7624	NPC65215
Intermediate Similarity	0.7624	NPC173028
Intermediate Similarity	0.7619	NPC285469
Intermediate Similarity	0.7616	NPC49954
Intermediate Similarity	0.7616	NPC474561
Intermediate Similarity	0.7614	NPC59269
Intermediate Similarity	0.7613	NPC473762
Intermediate Similarity	0.7609	NPC181502
Intermediate Similarity	0.7609	NPC85066
Intermediate Similarity	0.7602	NPC194640
Intermediate Similarity	0.7602	NPC271734
Intermediate Similarity	0.759	NPC53947
Intermediate Similarity	0.7586	NPC6982
Intermediate Similarity	0.7584	NPC233936
Intermediate Similarity	0.7584	NPC192270
Intermediate Similarity	0.7578	NPC73767
Intermediate Similarity	0.7576	NPC21605
Intermediate Similarity	0.7572	NPC317430
Intermediate Similarity	0.7572	NPC154293
Intermediate Similarity	0.7562	NPC314102
Intermediate Similarity	0.7562	NPC251722
Intermediate Similarity	0.7561	NPC159856
Intermediate Similarity	0.756	NPC207726
Intermediate Similarity	0.756	NPC471458
Intermediate Similarity	0.756	NPC476219
Intermediate Similarity	0.7547	NPC198988
Intermediate Similarity	0.7544	NPC282231
Intermediate Similarity	0.7543	NPC472123
Intermediate Similarity	0.7542	NPC163055
Intermediate Similarity	0.7531	NPC469779
Intermediate Similarity	0.7531	NPC2949
Intermediate Similarity	0.7531	NPC469761
Intermediate Similarity	0.7531	NPC469780
Intermediate Similarity	0.7531	NPC469767
Intermediate Similarity	0.7531	NPC469783
Intermediate Similarity	0.7531	NPC469784
Intermediate Similarity	0.7531	NPC469768
Intermediate Similarity	0.7531	NPC59084
Intermediate Similarity	0.7516	NPC22079
Intermediate Similarity	0.7515	NPC288838
Intermediate Similarity	0.7514	NPC160105
Intermediate Similarity	0.75	NPC325252
Intermediate Similarity	0.75	NPC200743
Intermediate Similarity	0.7486	NPC158129
Intermediate Similarity	0.7485	NPC279918
Intermediate Similarity	0.7485	NPC63157
Intermediate Similarity	0.7485	NPC469766
Intermediate Similarity	0.7485	NPC473868
Intermediate Similarity	0.7484	NPC250361
Intermediate Similarity	0.7472	NPC133261
Intermediate Similarity	0.7471	NPC216643
Intermediate Similarity	0.747	NPC471957
Intermediate Similarity	0.7469	NPC88097
Intermediate Similarity	0.7469	NPC110126
Intermediate Similarity	0.7468	NPC122718
Intermediate Similarity	0.7459	NPC474177
Intermediate Similarity	0.7458	NPC288785
Intermediate Similarity	0.7458	NPC472122
Intermediate Similarity	0.7458	NPC24594
Intermediate Similarity	0.7456	NPC476297
Intermediate Similarity	0.7455	NPC470440
Intermediate Similarity	0.7453	NPC84911
Intermediate Similarity	0.7444	NPC139291
Intermediate Similarity	0.7444	NPC472108
Intermediate Similarity	0.7443	NPC313791
Intermediate Similarity	0.7443	NPC97525
Intermediate Similarity	0.7427	NPC230869
Intermediate Similarity	0.7419	NPC133366
Intermediate Similarity	0.7418	NPC94752
Intermediate Similarity	0.7414	NPC109447
Intermediate Similarity	0.7409	NPC314957
Intermediate Similarity	0.7396	NPC325903
Intermediate Similarity	0.7391	NPC261195
Intermediate Similarity	0.7391	NPC29886
Intermediate Similarity	0.7391	NPC96102
Intermediate Similarity	0.7391	NPC218268
Intermediate Similarity	0.7389	NPC302191
Intermediate Similarity	0.738	NPC205403
Intermediate Similarity	0.7376	NPC98371
Intermediate Similarity	0.7376	NPC313884
Intermediate Similarity	0.7374	NPC11126
Intermediate Similarity	0.7374	NPC213468
Intermediate Similarity	0.7368	NPC299594
Intermediate Similarity	0.7363	NPC476319
Intermediate Similarity	0.7363	NPC15102
Intermediate Similarity	0.7354	NPC32200
Intermediate Similarity	0.7346	NPC150259
Intermediate Similarity	0.7346	NPC105127
Intermediate Similarity	0.7345	NPC288074
Intermediate Similarity	0.7345	NPC314603
Intermediate Similarity	0.7333	NPC198339
Intermediate Similarity	0.7333	NPC472105
Intermediate Similarity	0.7333	NPC20144
Intermediate Similarity	0.7333	NPC187827
Intermediate Similarity	0.7326	NPC475990
Intermediate Similarity	0.7326	NPC195314
Intermediate Similarity	0.7326	NPC294693
Intermediate Similarity	0.7326	NPC221786
Intermediate Similarity	0.7326	NPC474880
Intermediate Similarity	0.7318	NPC326575
Intermediate Similarity	0.7318	NPC248454
Intermediate Similarity	0.7318	NPC293472
Intermediate Similarity	0.7317	NPC115611
Intermediate Similarity	0.7314	NPC49217
Intermediate Similarity	0.731	NPC141353
Intermediate Similarity	0.7308	NPC228835
Intermediate Similarity	0.7303	NPC472586
Intermediate Similarity	0.7299	NPC102423
Intermediate Similarity	0.7299	NPC78375
Intermediate Similarity	0.7299	NPC476446
Intermediate Similarity	0.7299	NPC469813
Intermediate Similarity	0.7294	NPC200214
Intermediate Similarity	0.7288	NPC126492
Intermediate Similarity	0.7283	NPC229173
Intermediate Similarity	0.7283	NPC81229
Intermediate Similarity	0.7283	NPC255229
Intermediate Similarity	0.7278	NPC472443
Intermediate Similarity	0.7268	NPC473189
Intermediate Similarity	0.7267	NPC129721
Intermediate Similarity	0.7267	NPC76982

Drug Structure

NPD5021 OpenBabel08211706322D 29 32 0 0 0 0 0 0 0 0999 V2000 -4.8525 1.9773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -1.0124 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3839 2.9291 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 3.4175 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3836 1.9527 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6927 2.9295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5370 0.4887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5377 0.4877 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6916 0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.0003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6912 1.9538 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 1.9541 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7213 3.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6481 3.9193 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5368 1.4657 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5379 1.4647 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6925 1.9531 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8452 1.4654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8454 0.4884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8461 0.4881 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8463 1.4651 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 2.9483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7793 2.8461 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 -6.2954 2.2607 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4379 4.4934 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2053 3.6359 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2664 2.3630 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3299 4.0964 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 24 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 11 15 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 13 22 1 0 0 0 0 13 25 1 0 0 0 0 14 22 1 0 0 0 0 14 26 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 21 1 0 0 0 0 19 24 1 0 0 0 0 20 21 2 0 0 0 0 20 24 1 0 0 0 0 22 23 1 0 0 0 0 23 27 1 0 0 0 0 25 28 1 0 0 0 0 26 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001501
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	348.18
ALogP	-1.0361
MLogP	3.44
XLogP	4.321
HDA	4
HBD	3
Rotatable Bonds	9
TPSA	57.42
RO5 Violation	0