NPASS drugs

Drug Information

Drug ID:	NPD7469
Drug Name:	tagorizine
Molecular Formula:	C30H36N4O
Canonical SMILES:	OC(=NCCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1)/C=C/c1ccc(nc1)C
Standard InCHI:	InChI=1S/C30H36N4O/c1-25-14-15-26(24-32-25)16-17-29(35)31-18-8-9-19-33-20-22-34(23-21-33)30(27-10-4-2-5-11-27)28-12-6-3-7-13-28/h2-7,10-17,24,30H,8-9,18-23H2,1H3,(H,31,35)/b17-16+
Standard InCHIKey:	DVYCNKDRINREMB-WUKNDPDISA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7469

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	344
0.1-0.2	2893
0.2-0.3	10700
0.3-0.4	11845
0.4-0.5	2410
0.5-0.6	1466
0.6-0.7	949
0.7-0.8	275
0.8-0.85	7
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	0.8643	NPC256893
Intermediate Similarity	0.8345	NPC251722
Intermediate Similarity	0.8345	NPC314102
Intermediate Similarity	0.8224	NPC40070
Intermediate Similarity	0.8182	NPC69914
Intermediate Similarity	0.8143	NPC476322
Intermediate Similarity	0.8112	NPC476131
Intermediate Similarity	0.8071	NPC290094
Intermediate Similarity	0.7987	NPC24678
Intermediate Similarity	0.7987	NPC105818
Intermediate Similarity	0.7972	NPC471313
Intermediate Similarity	0.7972	NPC471311
Intermediate Similarity	0.7947	NPC20144
Intermediate Similarity	0.7927	NPC150048
Intermediate Similarity	0.7927	NPC203754
Intermediate Similarity	0.7925	NPC59779
Intermediate Similarity	0.7925	NPC471177
Intermediate Similarity	0.7925	NPC124542
Intermediate Similarity	0.7902	NPC169625
Intermediate Similarity	0.7902	NPC202957
Intermediate Similarity	0.7899	NPC240136
Intermediate Similarity	0.7899	NPC471402
Intermediate Similarity	0.7899	NPC297486
Intermediate Similarity	0.7888	NPC98187
Intermediate Similarity	0.7872	NPC329825
Intermediate Similarity	0.7867	NPC316811
Intermediate Similarity	0.7867	NPC32002
Intermediate Similarity	0.7867	NPC315348
Intermediate Similarity	0.7857	NPC470111
Intermediate Similarity	0.7842	NPC91958
Intermediate Similarity	0.7832	NPC166424
Intermediate Similarity	0.7832	NPC146373
Intermediate Similarity	0.7832	NPC245244
Intermediate Similarity	0.7821	NPC470233
Intermediate Similarity	0.7817	NPC46358
Intermediate Similarity	0.7801	NPC48564
Intermediate Similarity	0.7801	NPC182570
Intermediate Similarity	0.7801	NPC265605
Intermediate Similarity	0.7799	NPC92796
Intermediate Similarity	0.7799	NPC135141
Intermediate Similarity	0.7793	NPC89490
Intermediate Similarity	0.7764	NPC478182
Intermediate Similarity	0.774	NPC329896
Intermediate Similarity	0.774	NPC475105
Intermediate Similarity	0.774	NPC475090
Intermediate Similarity	0.7736	NPC129721
Intermediate Similarity	0.7727	NPC159856
Intermediate Similarity	0.7716	NPC471178
Intermediate Similarity	0.7711	NPC280852
Intermediate Similarity	0.7682	NPC169433
Intermediate Similarity	0.7651	NPC469938
Intermediate Similarity	0.7635	NPC471322
Intermediate Similarity	0.7635	NPC324611
Intermediate Similarity	0.7628	NPC477974
Intermediate Similarity	0.7627	NPC265576
Intermediate Similarity	0.7616	NPC150259
Intermediate Similarity	0.7613	NPC86288
Intermediate Similarity	0.7613	NPC314372
Intermediate Similarity	0.7597	NPC190296
Intermediate Similarity	0.7589	NPC143603
Intermediate Similarity	0.7578	NPC293487
Intermediate Similarity	0.7578	NPC221786
Intermediate Similarity	0.7578	NPC475990
Intermediate Similarity	0.7578	NPC474880
Intermediate Similarity	0.7562	NPC51054
Intermediate Similarity	0.7561	NPC56233
Intermediate Similarity	0.756	NPC326575
Intermediate Similarity	0.7547	NPC469765
Intermediate Similarity	0.7547	NPC469763
Intermediate Similarity	0.7547	NPC325903
Intermediate Similarity	0.7547	NPC25008
Intermediate Similarity	0.7547	NPC73952
Intermediate Similarity	0.7547	NPC469760
Intermediate Similarity	0.7547	NPC469786
Intermediate Similarity	0.7547	NPC259644
Intermediate Similarity	0.7546	NPC476446
Intermediate Similarity	0.7546	NPC78375
Intermediate Similarity	0.7546	NPC469813
Intermediate Similarity	0.7531	NPC229173
Intermediate Similarity	0.7531	NPC255229
Intermediate Similarity	0.7531	NPC81229
Intermediate Similarity	0.7518	NPC27802
Intermediate Similarity	0.7516	NPC201380
Intermediate Similarity	0.7516	NPC167635
Intermediate Similarity	0.7516	NPC88097
Intermediate Similarity	0.7516	NPC193740
Intermediate Similarity	0.7516	NPC179787
Intermediate Similarity	0.7515	NPC176199
Intermediate Similarity	0.7515	NPC215795
Intermediate Similarity	0.75	NPC70922
Intermediate Similarity	0.75	NPC75540
Intermediate Similarity	0.75	NPC212376
Intermediate Similarity	0.75	NPC211572
Intermediate Similarity	0.75	NPC80597
Intermediate Similarity	0.75	NPC471312
Intermediate Similarity	0.7483	NPC212125
Intermediate Similarity	0.7471	NPC24864
Intermediate Similarity	0.747	NPC194411
Intermediate Similarity	0.747	NPC116961
Intermediate Similarity	0.7469	NPC56765
Intermediate Similarity	0.7468	NPC469761
Intermediate Similarity	0.7468	NPC469783
Intermediate Similarity	0.7468	NPC321911
Intermediate Similarity	0.7468	NPC469768
Intermediate Similarity	0.7468	NPC469779
Intermediate Similarity	0.7468	NPC469767
Intermediate Similarity	0.7468	NPC469784
Intermediate Similarity	0.7468	NPC469780
Intermediate Similarity	0.7465	NPC162689
Intermediate Similarity	0.7465	NPC54102
Intermediate Similarity	0.7456	NPC157583
Intermediate Similarity	0.7455	NPC478183
Intermediate Similarity	0.7452	NPC63545
Intermediate Similarity	0.745	NPC282398
Intermediate Similarity	0.7439	NPC97367
Intermediate Similarity	0.7439	NPC478184
Intermediate Similarity	0.7438	NPC138842
Intermediate Similarity	0.7436	NPC471323
Intermediate Similarity	0.7425	NPC201634
Intermediate Similarity	0.7419	NPC469766
Intermediate Similarity	0.741	NPC63751
Intermediate Similarity	0.7405	NPC469811
Intermediate Similarity	0.7403	NPC73767
Intermediate Similarity	0.7403	NPC104483
Intermediate Similarity	0.74	NPC101165
Intermediate Similarity	0.7397	NPC27740
Intermediate Similarity	0.7397	NPC122718
Intermediate Similarity	0.7394	NPC81561
Intermediate Similarity	0.7386	NPC65408
Intermediate Similarity	0.7378	NPC194881
Intermediate Similarity	0.7378	NPC225018
Intermediate Similarity	0.7378	NPC478185
Intermediate Similarity	0.7365	NPC91895
Intermediate Similarity	0.7356	NPC94752
Intermediate Similarity	0.7349	NPC49217
Intermediate Similarity	0.7349	NPC160105
Intermediate Similarity	0.7346	NPC469785
Intermediate Similarity	0.7341	NPC472294
Intermediate Similarity	0.7337	NPC475288
Intermediate Similarity	0.7337	NPC37423
Intermediate Similarity	0.7337	NPC275305
Intermediate Similarity	0.7337	NPC297034
Intermediate Similarity	0.7324	NPC148140
Intermediate Similarity	0.7324	NPC476566
Intermediate Similarity	0.7312	NPC53947
Intermediate Similarity	0.7301	NPC236711
Intermediate Similarity	0.7301	NPC469897
Intermediate Similarity	0.7301	NPC469762
Intermediate Similarity	0.7299	NPC76540
Intermediate Similarity	0.7299	NPC231655
Intermediate Similarity	0.7297	NPC473362
Intermediate Similarity	0.7297	NPC166492
Intermediate Similarity	0.7296	NPC471957
Intermediate Similarity	0.7294	NPC472122
Intermediate Similarity	0.7294	NPC24594
Intermediate Similarity	0.729	NPC110126
Intermediate Similarity	0.7289	NPC477975
Intermediate Similarity	0.7289	NPC2165
Intermediate Similarity	0.7289	NPC195507
Intermediate Similarity	0.7284	NPC476219
Intermediate Similarity	0.7278	NPC477976
Intermediate Similarity	0.7278	NPC472123
Intermediate Similarity	0.7278	NPC469525
Intermediate Similarity	0.7273	NPC84911
Intermediate Similarity	0.7273	NPC470203
Intermediate Similarity	0.7262	NPC474897
Intermediate Similarity	0.7262	NPC32534
Intermediate Similarity	0.7256	NPC318065
Intermediate Similarity	0.7256	NPC206819
Intermediate Similarity	0.7256	NPC477591
Intermediate Similarity	0.7255	NPC198988
Intermediate Similarity	0.7251	NPC68354
Intermediate Similarity	0.7251	NPC59269
Intermediate Similarity	0.725	NPC37548
Intermediate Similarity	0.7248	NPC306397
Intermediate Similarity	0.7246	NPC49954
Intermediate Similarity	0.7246	NPC474561
Intermediate Similarity	0.7241	NPC467063
Intermediate Similarity	0.7239	NPC476464
Intermediate Similarity	0.7233	NPC288838
Intermediate Similarity	0.7229	NPC21174
Intermediate Similarity	0.7229	NPC317105
Intermediate Similarity	0.7229	NPC271797
Intermediate Similarity	0.7229	NPC311276
Intermediate Similarity	0.7212	NPC215584
Intermediate Similarity	0.7212	NPC122141
Intermediate Similarity	0.7212	NPC25899
Intermediate Similarity	0.7212	NPC131718
Intermediate Similarity	0.7212	NPC470204
Intermediate Similarity	0.7212	NPC44773
Intermediate Similarity	0.7209	NPC133261
Intermediate Similarity	0.7208	NPC325252
Intermediate Similarity	0.7208	NPC96102
Intermediate Similarity	0.7208	NPC261195
Intermediate Similarity	0.7208	NPC29886
Intermediate Similarity	0.7202	NPC317430
Intermediate Similarity	0.7202	NPC201700
Intermediate Similarity	0.72	NPC15102
Intermediate Similarity	0.7191	NPC473763
Intermediate Similarity	0.7191	NPC117244

Drug Structure

NPD7469 OpenBabel08211712022D 36 39 0 0 0 0 0 0 0 0999 V2000 -0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7224 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -4.5000 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 7.7942 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8564 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 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 3.4641 -0.0000 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 8.6603 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -0.5000 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 -3.0000 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 12.1244 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -0.0000 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 9.5263 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 4 2 0 0 0 0 2 5 1 0 0 0 0 3 6 2 0 0 0 0 3 7 1 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 12 1 0 0 0 0 7 13 2 0 0 0 0 8 9 1 0 0 0 0 8 18 1 0 0 0 0 9 19 1 0 0 0 0 10 27 2 0 0 0 0 11 27 1 0 0 0 0 12 28 2 0 0 0 0 13 28 1 0 0 0 0 14 15 2 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 16 17 2 0 0 0 0 16 26 1 0 0 0 0 17 29 1 0 0 0 0 18 31 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 33 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 23 34 1 0 0 0 0 24 26 2 0 0 0 0 24 32 1 0 0 0 0 25 32 2 0 0 0 0 27 30 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 3 0 0 0 29 35 1 0 0 0 0 30 34 1 0 0 0 0 35 36 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013383
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	468.29
ALogP	-0.0356
MLogP	4.21
XLogP	8.012
HDA	5
HBD	1
Rotatable Bonds	12
TPSA	51.96
RO5 Violation	1