NPASS drugs

Drug Information

Drug ID:	NPD4612
Drug Name:	AZD-0865
Molecular Formula:	C21H26N4O2
Canonical SMILES:	OCCN=C(c1cc(NCc2c(C)cccc2C)c2n(c1)c(C)c(n2)C)O
Standard InCHI:	InChI=1S/C21H26N4O2/c1-13-6-5-7-14(2)18(13)11-23-19-10-17(21(27)22-8-9-26)12-25-16(4)15(3)24-20(19)25/h5-7,10,12,23,26H,8-9,11H2,1-4H3,(H,22,27)
Standard InCHIKey:	GHVIMBCFLRTFHI-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4612

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	364
0.1-0.2	3157
0.2-0.3	11341
0.3-0.4	11178
0.4-0.5	2233
0.5-0.6	1531
0.6-0.7	1030
0.7-0.8	55
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	0.8085	NPC317054
Intermediate Similarity	0.7885	NPC471603
Intermediate Similarity	0.7742	NPC107160
Intermediate Similarity	0.7664	NPC250178
Intermediate Similarity	0.7653	NPC48938
Intermediate Similarity	0.7604	NPC130570
Intermediate Similarity	0.755	NPC472289
Intermediate Similarity	0.7512	NPC282247
Intermediate Similarity	0.7412	NPC39092
Intermediate Similarity	0.7399	NPC160666
Intermediate Similarity	0.738	NPC469975
Intermediate Similarity	0.7336	NPC295452
Intermediate Similarity	0.7336	NPC171393
Intermediate Similarity	0.7292	NPC470203
Intermediate Similarity	0.729	NPC5145
Intermediate Similarity	0.7264	NPC284678
Intermediate Similarity	0.7254	NPC102423
Intermediate Similarity	0.7244	NPC21461
Intermediate Similarity	0.724	NPC470204
Intermediate Similarity	0.7208	NPC313791
Intermediate Similarity	0.7179	NPC49217
Intermediate Similarity	0.7177	NPC265576
Intermediate Similarity	0.7176	NPC54981
Intermediate Similarity	0.7176	NPC242923
Intermediate Similarity	0.7171	NPC95783
Intermediate Similarity	0.7164	NPC314394
Intermediate Similarity	0.715	NPC131718
Intermediate Similarity	0.7149	NPC158055
Intermediate Similarity	0.7136	NPC470500
Intermediate Similarity	0.7136	NPC475070
Intermediate Similarity	0.7124	NPC116622
Intermediate Similarity	0.7124	NPC69843
Intermediate Similarity	0.7101	NPC324149
Intermediate Similarity	0.71	NPC68354
Intermediate Similarity	0.709	NPC282531
Intermediate Similarity	0.708	NPC156003
Intermediate Similarity	0.7075	NPC469308
Intermediate Similarity	0.7075	NPC54537
Intermediate Similarity	0.7071	NPC158129
Intermediate Similarity	0.7067	NPC132631
Intermediate Similarity	0.7067	NPC103687
Intermediate Similarity	0.7065	NPC215795
Intermediate Similarity	0.7065	NPC176199
Intermediate Similarity	0.7056	NPC470505
Intermediate Similarity	0.7037	NPC71238
Intermediate Similarity	0.7031	NPC476219
Intermediate Similarity	0.7031	NPC476297
Intermediate Similarity	0.703	NPC24864
Intermediate Similarity	0.7026	NPC225018
Intermediate Similarity	0.7023	NPC475288
Intermediate Similarity	0.7019	NPC477166
Intermediate Similarity	0.7019	NPC304187
Intermediate Similarity	0.7014	NPC212213
Intermediate Similarity	0.701	NPC230869
Intermediate Similarity	0.7	NPC275305
Intermediate Similarity	0.7	NPC37423
Remote Similarity	0.6991	NPC473362
Remote Similarity	0.6991	NPC166492
Remote Similarity	0.6976	NPC15102
Remote Similarity	0.6974	NPC122141
Remote Similarity	0.6959	NPC469762
Remote Similarity	0.6947	NPC313884
Remote Similarity	0.6947	NPC98371
Remote Similarity	0.6934	NPC474916
Remote Similarity	0.6927	NPC108011
Remote Similarity	0.6923	NPC300238
Remote Similarity	0.6919	NPC54988
Remote Similarity	0.6919	NPC242209
Remote Similarity	0.6919	NPC160105
Remote Similarity	0.6919	NPC474561
Remote Similarity	0.6919	NPC49954
Remote Similarity	0.6911	NPC321911
Remote Similarity	0.6907	NPC469785
Remote Similarity	0.6904	NPC194640
Remote Similarity	0.6904	NPC476446
Remote Similarity	0.6904	NPC78375
Remote Similarity	0.6904	NPC476118
Remote Similarity	0.6904	NPC162268
Remote Similarity	0.6904	NPC311276
Remote Similarity	0.6904	NPC469813
Remote Similarity	0.6901	NPC476167
Remote Similarity	0.6898	NPC472259
Remote Similarity	0.6889	NPC473317
Remote Similarity	0.6884	NPC317430
Remote Similarity	0.6884	NPC57398
Remote Similarity	0.6884	NPC63751
Remote Similarity	0.6884	NPC201700
Remote Similarity	0.6881	NPC203754
Remote Similarity	0.6881	NPC150048
Remote Similarity	0.6875	NPC24678
Remote Similarity	0.6875	NPC105818
Remote Similarity	0.6872	NPC129721
Remote Similarity	0.6872	NPC74619
Remote Similarity	0.6872	NPC150447
Remote Similarity	0.6869	NPC41333
Remote Similarity	0.6866	NPC314603
Remote Similarity	0.6861	NPC476041
Remote Similarity	0.6861	NPC304926
Remote Similarity	0.686	NPC171171
Remote Similarity	0.686	NPC62749
Remote Similarity	0.6859	NPC179787
Remote Similarity	0.6859	NPC201380
Remote Similarity	0.6859	NPC469811
Remote Similarity	0.6857	NPC99666
Remote Similarity	0.6854	NPC239954
Remote Similarity	0.6854	NPC192315
Remote Similarity	0.6853	NPC282231
Remote Similarity	0.6852	NPC200836
Remote Similarity	0.685	NPC194411
Remote Similarity	0.6847	NPC250835
Remote Similarity	0.6847	NPC59269
Remote Similarity	0.6842	NPC2497
Remote Similarity	0.6838	NPC30540
Remote Similarity	0.6837	NPC135141
Remote Similarity	0.6837	NPC92796
Remote Similarity	0.6834	NPC98187
Remote Similarity	0.6831	NPC63109
Remote Similarity	0.6829	NPC307191
Remote Similarity	0.6829	NPC233936
Remote Similarity	0.6829	NPC477891
Remote Similarity	0.6827	NPC254762
Remote Similarity	0.6825	NPC198673
Remote Similarity	0.6818	NPC40779
Remote Similarity	0.6816	NPC470498
Remote Similarity	0.6816	NPC147983
Remote Similarity	0.6816	NPC177996
Remote Similarity	0.6814	NPC471506
Remote Similarity	0.6812	NPC163421
Remote Similarity	0.6812	NPC314002
Remote Similarity	0.6812	NPC476492
Remote Similarity	0.6812	NPC62510
Remote Similarity	0.6812	NPC188387
Remote Similarity	0.6812	NPC6215
Remote Similarity	0.6806	NPC211813
Remote Similarity	0.6806	NPC63545
Remote Similarity	0.6804	NPC469763
Remote Similarity	0.6804	NPC259644
Remote Similarity	0.6804	NPC469765
Remote Similarity	0.6804	NPC25008
Remote Similarity	0.6804	NPC314957
Remote Similarity	0.6804	NPC469760
Remote Similarity	0.6804	NPC325903
Remote Similarity	0.6804	NPC469786
Remote Similarity	0.6804	NPC73952
Remote Similarity	0.6804	NPC116555
Remote Similarity	0.6802	NPC279918
Remote Similarity	0.68	NPC308906
Remote Similarity	0.68	NPC193267
Remote Similarity	0.68	NPC213530
Remote Similarity	0.6798	NPC125597
Remote Similarity	0.6798	NPC134586
Remote Similarity	0.6796	NPC472110
Remote Similarity	0.6796	NPC163055
Remote Similarity	0.6796	NPC472109
Remote Similarity	0.6792	NPC133366
Remote Similarity	0.6792	NPC472066
Remote Similarity	0.6792	NPC472067
Remote Similarity	0.6792	NPC472031
Remote Similarity	0.6791	NPC19872
Remote Similarity	0.6791	NPC176538
Remote Similarity	0.6787	NPC320968
Remote Similarity	0.6786	NPC238945
Remote Similarity	0.6786	NPC212742
Remote Similarity	0.678	NPC16659
Remote Similarity	0.6779	NPC474707
Remote Similarity	0.6777	NPC473342
Remote Similarity	0.6777	NPC477167
Remote Similarity	0.6776	NPC168911
Remote Similarity	0.6774	NPC53144
Remote Similarity	0.6771	NPC114209
Remote Similarity	0.6771	NPC470111
Remote Similarity	0.6769	NPC212376
Remote Similarity	0.6769	NPC211572
Remote Similarity	0.6769	NPC80597
Remote Similarity	0.6769	NPC70922
Remote Similarity	0.6769	NPC75540
Remote Similarity	0.6769	NPC120070
Remote Similarity	0.6766	NPC164664
Remote Similarity	0.6765	NPC326575
Remote Similarity	0.6765	NPC151939
Remote Similarity	0.6765	NPC211997
Remote Similarity	0.6763	NPC204717
Remote Similarity	0.6759	NPC232727
Remote Similarity	0.6756	NPC473310
Remote Similarity	0.6754	NPC64216
Remote Similarity	0.6754	NPC314372
Remote Similarity	0.6754	NPC159856
Remote Similarity	0.6753	NPC477175
Remote Similarity	0.6753	NPC115595
Remote Similarity	0.6753	NPC470730
Remote Similarity	0.6753	NPC477176
Remote Similarity	0.6753	NPC470729
Remote Similarity	0.6746	NPC46580
Remote Similarity	0.6746	NPC204565
Remote Similarity	0.6746	NPC317030
Remote Similarity	0.6745	NPC474177
Remote Similarity	0.6741	NPC251936
Remote Similarity	0.674	NPC310118
Remote Similarity	0.6739	NPC256893
Remote Similarity	0.6739	NPC110151

Drug Structure

NPD4612 OpenBabel08211705262D 30 32 0 0 0 0 0 0 0 0999 V2000 4.3301 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7024 -1.9487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4612 -1.7213 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 3.5000 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 0.0000 2.0000 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 0.5000 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 3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2024 -1.0827 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2079 -0.9781 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 3.4641 2.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 -0.1691 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 -4.3301 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 3.0000 0.0000 H 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 -3.4641 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 10 17 1 0 0 0 0 10 19 2 0 0 0 0 11 18 1 0 0 0 0 11 23 1 0 0 0 0 12 17 2 0 0 0 0 12 25 1 0 0 0 0 13 18 2 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 15 24 1 0 0 0 0 16 25 1 0 0 0 0 17 21 1 0 0 0 0 19 20 1 0 0 0 0 19 23 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 22 2 3 0 0 0 21 27 1 0 0 0 0 23 28 1 0 0 0 0 26 29 1 0 0 0 0 27 30 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB013717
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	366.21
ALogP	1.0245
MLogP	3.11
XLogP	4.209
HDA	6
HBD	3
Rotatable Bonds	12
TPSA	82.15
RO5 Violation	0