NPASS drugs

Drug Information

Drug ID:	NPD4615
Drug Name:	Quisinostat
Molecular Formula:	C21H26N6O2
Canonical SMILES:	ON=C(c1cnc(nc1)N1CCC(CC1)CNCc1cn(c2c1cccc2)C)O
Standard InCHI:	InChI=1S/C21H26N6O2/c1-26-14-17(18-4-2-3-5-19(18)26)11-22-10-15-6-8-27(9-7-15)21-23-12-16(13-24-21)20(28)25-29/h2-5,12-15,22,29H,6-11H2,1H3,(H,25,28)
Standard InCHIKey:	PAWIYAYFNXQGAP-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4615

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	453
0.1-0.2	4437
0.2-0.3	15215
0.3-0.4	6515
0.4-0.5	1793
0.5-0.6	1343
0.6-0.7	921
0.7-0.8	211
0.8-0.85	2
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	0.8212	NPC317054
Intermediate Similarity	0.8021	NPC472289
Intermediate Similarity	0.7933	NPC49217
Intermediate Similarity	0.7886	NPC476219
Intermediate Similarity	0.7765	NPC470203
Intermediate Similarity	0.7765	NPC225018
Intermediate Similarity	0.7714	NPC105818
Intermediate Similarity	0.7714	NPC24678
Intermediate Similarity	0.7709	NPC470204
Intermediate Similarity	0.7692	NPC130570
Intermediate Similarity	0.7688	NPC314372
Intermediate Similarity	0.767	NPC470233
Intermediate Similarity	0.7654	NPC135141
Intermediate Similarity	0.7654	NPC92796
Intermediate Similarity	0.7614	NPC40070
Intermediate Similarity	0.7586	NPC159856
Intermediate Similarity	0.7584	NPC476297
Intermediate Similarity	0.7572	NPC190296
Intermediate Similarity	0.7554	NPC194411
Intermediate Similarity	0.7528	NPC469786
Intermediate Similarity	0.7528	NPC73952
Intermediate Similarity	0.7528	NPC469763
Intermediate Similarity	0.7528	NPC25008
Intermediate Similarity	0.7528	NPC259644
Intermediate Similarity	0.7528	NPC469760
Intermediate Similarity	0.7528	NPC469765
Intermediate Similarity	0.7526	NPC108011
Intermediate Similarity	0.7514	NPC122141
Intermediate Similarity	0.75	NPC470111
Intermediate Similarity	0.75	NPC215795
Intermediate Similarity	0.75	NPC176199
Intermediate Similarity	0.7486	NPC70922
Intermediate Similarity	0.7486	NPC75540
Intermediate Similarity	0.7486	NPC212376
Intermediate Similarity	0.7486	NPC211572
Intermediate Similarity	0.7486	NPC80597
Intermediate Similarity	0.746	NPC16659
Intermediate Similarity	0.7447	NPC68354
Intermediate Similarity	0.7446	NPC160105
Intermediate Similarity	0.7446	NPC49954
Intermediate Similarity	0.7446	NPC474561
Intermediate Similarity	0.7443	NPC143872
Intermediate Similarity	0.7433	NPC275305
Intermediate Similarity	0.7433	NPC37423
Intermediate Similarity	0.7426	NPC475288
Intermediate Similarity	0.7424	NPC265576
Intermediate Similarity	0.7418	NPC131718
Intermediate Similarity	0.7416	NPC53947
Intermediate Similarity	0.7407	NPC265710
Intermediate Similarity	0.7405	NPC63751
Intermediate Similarity	0.7403	NPC469762
Intermediate Similarity	0.7399	NPC110126
Intermediate Similarity	0.7399	NPC73767
Intermediate Similarity	0.738	NPC314603
Intermediate Similarity	0.7366	NPC164664
Intermediate Similarity	0.7363	NPC56765
Intermediate Similarity	0.736	NPC321911
Intermediate Similarity	0.7356	NPC469761
Intermediate Similarity	0.7356	NPC469779
Intermediate Similarity	0.7356	NPC469767
Intermediate Similarity	0.7356	NPC469783
Intermediate Similarity	0.7356	NPC469784
Intermediate Similarity	0.7356	NPC469780
Intermediate Similarity	0.7356	NPC469768
Intermediate Similarity	0.7354	NPC59269
Intermediate Similarity	0.7348	NPC469785
Intermediate Similarity	0.7347	NPC477166
Intermediate Similarity	0.7347	NPC304187
Intermediate Similarity	0.7343	NPC282247
Intermediate Similarity	0.7337	NPC311276
Intermediate Similarity	0.7337	NPC317105
Intermediate Similarity	0.7333	NPC325903
Intermediate Similarity	0.733	NPC233936
Intermediate Similarity	0.7314	NPC469766
Intermediate Similarity	0.7308	NPC129721
Intermediate Similarity	0.7308	NPC236711
Intermediate Similarity	0.7303	NPC201380
Intermediate Similarity	0.7303	NPC469811
Intermediate Similarity	0.7303	NPC471957
Intermediate Similarity	0.7303	NPC179787
Intermediate Similarity	0.7302	NPC280852
Intermediate Similarity	0.7288	NPC204141
Intermediate Similarity	0.7283	NPC314102
Intermediate Similarity	0.7283	NPC282231
Intermediate Similarity	0.7283	NPC84911
Intermediate Similarity	0.7283	NPC105127
Intermediate Similarity	0.7283	NPC251722
Intermediate Similarity	0.7268	NPC116555
Intermediate Similarity	0.7263	NPC240088
Intermediate Similarity	0.7263	NPC473380
Intermediate Similarity	0.7247	NPC63545
Intermediate Similarity	0.7247	NPC288838
Intermediate Similarity	0.7243	NPC478182
Intermediate Similarity	0.7243	NPC102423
Intermediate Similarity	0.7243	NPC40779
Intermediate Similarity	0.7243	NPC478184
Intermediate Similarity	0.724	NPC307191
Intermediate Similarity	0.724	NPC477891
Intermediate Similarity	0.7234	NPC476686
Intermediate Similarity	0.7234	NPC470498
Intermediate Similarity	0.7234	NPC105758
Intermediate Similarity	0.7234	NPC201634
Intermediate Similarity	0.7234	NPC476688
Intermediate Similarity	0.7228	NPC279918
Intermediate Similarity	0.7225	NPC96102
Intermediate Similarity	0.7225	NPC261195
Intermediate Similarity	0.7225	NPC29886
Intermediate Similarity	0.7219	NPC201700
Intermediate Similarity	0.7213	NPC216643
Intermediate Similarity	0.7212	NPC471603
Intermediate Similarity	0.7207	NPC21605
Intermediate Similarity	0.7202	NPC48938
Intermediate Similarity	0.7202	NPC472110
Intermediate Similarity	0.7202	NPC472109
Intermediate Similarity	0.7196	NPC313791
Intermediate Similarity	0.7196	NPC208060
Intermediate Similarity	0.7189	NPC69843
Intermediate Similarity	0.7188	NPC24864
Intermediate Similarity	0.7184	NPC150259
Intermediate Similarity	0.7179	NPC94752
Intermediate Similarity	0.7175	NPC39092
Intermediate Similarity	0.7174	NPC206819
Intermediate Similarity	0.7174	NPC318065
Intermediate Similarity	0.7173	NPC326575
Intermediate Similarity	0.7172	NPC477167
Intermediate Similarity	0.7172	NPC473342
Intermediate Similarity	0.7167	NPC282531
Intermediate Similarity	0.7167	NPC37548
Intermediate Similarity	0.7159	NPC59084
Intermediate Similarity	0.7158	NPC51054
Intermediate Similarity	0.7158	NPC471579
Intermediate Similarity	0.7157	NPC95783
Intermediate Similarity	0.7151	NPC90723
Intermediate Similarity	0.7151	NPC194640
Intermediate Similarity	0.7143	NPC200214
Intermediate Similarity	0.7143	NPC138842
Intermediate Similarity	0.7143	NPC254762
Intermediate Similarity	0.7135	NPC215584
Intermediate Similarity	0.7135	NPC44773
Intermediate Similarity	0.713	NPC103687
Intermediate Similarity	0.713	NPC132631
Intermediate Similarity	0.7128	NPC15102
Intermediate Similarity	0.7128	NPC278874
Intermediate Similarity	0.7128	NPC280290
Intermediate Similarity	0.712	NPC286427
Intermediate Similarity	0.712	NPC150048
Intermediate Similarity	0.712	NPC203754
Intermediate Similarity	0.7119	NPC63157
Intermediate Similarity	0.7119	NPC473868
Intermediate Similarity	0.7109	NPC470731
Intermediate Similarity	0.7105	NPC472123
Intermediate Similarity	0.7104	NPC120070
Intermediate Similarity	0.7102	NPC88097
Intermediate Similarity	0.7097	NPC224632
Intermediate Similarity	0.7095	NPC86288
Intermediate Similarity	0.7093	NPC471322
Intermediate Similarity	0.7092	NPC474707
Intermediate Similarity	0.709	NPC32534
Intermediate Similarity	0.7088	NPC216713
Intermediate Similarity	0.7085	NPC324149
Intermediate Similarity	0.7083	NPC157583
Intermediate Similarity	0.7083	NPC248454
Intermediate Similarity	0.7083	NPC151939
Intermediate Similarity	0.7081	NPC221786
Intermediate Similarity	0.7081	NPC41257
Intermediate Similarity	0.7081	NPC475990
Intermediate Similarity	0.7081	NPC474880
Intermediate Similarity	0.7081	NPC293487
Intermediate Similarity	0.7079	NPC20144
Intermediate Similarity	0.7077	NPC467063
Intermediate Similarity	0.7077	NPC228835
Intermediate Similarity	0.7077	NPC472294
Intermediate Similarity	0.7075	NPC267811
Intermediate Similarity	0.7074	NPC56233
Intermediate Similarity	0.7074	NPC54988
Intermediate Similarity	0.707	NPC312942
Intermediate Similarity	0.707	NPC327095
Intermediate Similarity	0.7068	NPC469938
Intermediate Similarity	0.7065	NPC476464
Intermediate Similarity	0.7062	NPC250835
Intermediate Similarity	0.7062	NPC144114
Intermediate Similarity	0.7062	NPC279081
Intermediate Similarity	0.7059	NPC476446
Intermediate Similarity	0.7059	NPC78375
Intermediate Similarity	0.7059	NPC469813
Intermediate Similarity	0.7059	NPC469308
Intermediate Similarity	0.7056	NPC204565
Intermediate Similarity	0.7056	NPC317030
Intermediate Similarity	0.7053	NPC473362
Intermediate Similarity	0.7053	NPC166492
Intermediate Similarity	0.705	NPC474177
Intermediate Similarity	0.7047	NPC213468
Intermediate Similarity	0.7047	NPC11126
Intermediate Similarity	0.7043	NPC229173
Intermediate Similarity	0.7039	NPC242556
Intermediate Similarity	0.7037	NPC317430
Intermediate Similarity	0.7037	NPC476817
Intermediate Similarity	0.7037	NPC40455
Intermediate Similarity	0.7031	NPC474958
Intermediate Similarity	0.7022	NPC171393

Drug Structure

NPD4615 OpenBabel08211705262D 32 35 0 0 1 0 0 0 0 0999 V2000 -7.7734 0.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9406 -1.6887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9187 -1.8966 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6316 -0.7377 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5878 -1.1535 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1097 1.4067 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 C 0 0 3 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 -5.1962 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3007 0.0055 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2788 -0.2024 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 -0.0000 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 1.5000 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 2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7788 0.6636 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -0.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 18 2 0 0 0 0 5 19 2 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 8 27 1 0 0 0 0 9 27 1 0 0 0 0 10 15 1 0 0 0 0 10 22 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 16 1 0 0 0 0 13 24 2 0 0 0 0 14 17 2 0 0 0 0 14 26 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 19 26 1 0 0 0 0 20 25 2 3 0 0 0 20 28 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 21 27 1 0 0 0 0 22 30 1 0 0 0 0 25 29 1 0 0 0 0 28 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL002370
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	11538455
ChEBI
CAS Number

Drug Properties

Molecular Weight	394.21
ALogP	-1.3253
MLogP	2.89
XLogP	2.563
HDA	6
HBD	3
Rotatable Bonds	9
TPSA	98.8
RO5 Violation	0