NPASS drugs

Drug Information

Drug ID:	NPD3330
Drug Name:	Azd-1080
Molecular Formula:	C19H18N4O2
Canonical SMILES:	N#Cc1ccc2c(c1)c(c1ccc(cn1)CN1CCOCC1)c([nH]2)O
Standard InCHI:	InChI=1S/C19H18N4O2/c20-10-13-1-3-16-15(9-13)18(19(24)22-16)17-4-2-14(11-21-17)12-23-5-7-25-8-6-23/h1-4,9,11,22,24H,5-8,12H2
Standard InCHIKey:	BLTVBQXJFVRPFK-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3330

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	423
0.1-0.2	2835
0.2-0.3	9743
0.3-0.4	11807
0.4-0.5	3204
0.5-0.6	1394
0.6-0.7	1180
0.7-0.8	303
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	0.8	NPC470500
Intermediate Similarity	0.7981	NPC5145
Intermediate Similarity	0.7971	NPC477111
Intermediate Similarity	0.7949	NPC48938
Intermediate Similarity	0.7877	NPC477110
Intermediate Similarity	0.7874	NPC477113
Intermediate Similarity	0.7826	NPC475070
Intermediate Similarity	0.7811	NPC99666
Intermediate Similarity	0.7811	NPC324149
Intermediate Similarity	0.7789	NPC46580
Intermediate Similarity	0.7767	NPC213530
Intermediate Similarity	0.7767	NPC193267
Intermediate Similarity	0.7763	NPC6215
Intermediate Similarity	0.7739	NPC171171
Intermediate Similarity	0.7737	NPC102423
Intermediate Similarity	0.7737	NPC97367
Intermediate Similarity	0.7727	NPC284678
Intermediate Similarity	0.7725	NPC131718
Intermediate Similarity	0.7725	NPC11464
Intermediate Similarity	0.7707	NPC265576
Intermediate Similarity	0.7699	NPC81175
Intermediate Similarity	0.7688	NPC314002
Intermediate Similarity	0.7677	NPC220765
Intermediate Similarity	0.7659	NPC77555
Intermediate Similarity	0.7638	NPC204717
Intermediate Similarity	0.7633	NPC19872
Intermediate Similarity	0.7633	NPC249040
Intermediate Similarity	0.7628	NPC170114
Intermediate Similarity	0.7621	NPC192315
Intermediate Similarity	0.7609	NPC471891
Intermediate Similarity	0.7602	NPC203754
Intermediate Similarity	0.7602	NPC150048
Intermediate Similarity	0.7593	NPC304926
Intermediate Similarity	0.7593	NPC476041
Intermediate Similarity	0.759	NPC313791
Intermediate Similarity	0.7589	NPC180504
Intermediate Similarity	0.7585	NPC476167
Intermediate Similarity	0.7581	NPC470549
Intermediate Similarity	0.7578	NPC476451
Intermediate Similarity	0.7577	NPC477861
Intermediate Similarity	0.7562	NPC474707
Intermediate Similarity	0.7561	NPC133366
Intermediate Similarity	0.7547	NPC314957
Intermediate Similarity	0.7547	NPC475910
Intermediate Similarity	0.7536	NPC475288
Intermediate Similarity	0.7525	NPC317030
Intermediate Similarity	0.7525	NPC204565
Intermediate Similarity	0.7524	NPC242209
Intermediate Similarity	0.7523	NPC208284
Intermediate Similarity	0.7512	NPC474177
Intermediate Similarity	0.7489	NPC314954
Intermediate Similarity	0.7488	NPC285558
Intermediate Similarity	0.7488	NPC173028
Intermediate Similarity	0.7488	NPC65215
Intermediate Similarity	0.7477	NPC103687
Intermediate Similarity	0.7477	NPC132631
Intermediate Similarity	0.7475	NPC184964
Intermediate Similarity	0.7465	NPC8022
Intermediate Similarity	0.7465	NPC470799
Intermediate Similarity	0.7463	NPC190007
Intermediate Similarity	0.7461	NPC311276
Intermediate Similarity	0.7456	NPC41679
Intermediate Similarity	0.7455	NPC471506
Intermediate Similarity	0.7455	NPC470502
Intermediate Similarity	0.7454	NPC469592
Intermediate Similarity	0.7454	NPC471080
Intermediate Similarity	0.7451	NPC95783
Intermediate Similarity	0.745	NPC233936
Intermediate Similarity	0.744	NPC13880
Intermediate Similarity	0.7436	NPC63751
Intermediate Similarity	0.7435	NPC469762
Intermediate Similarity	0.7427	NPC307963
Intermediate Similarity	0.7426	NPC94943
Intermediate Similarity	0.7426	NPC15102
Intermediate Similarity	0.7421	NPC470501
Intermediate Similarity	0.7418	NPC166492
Intermediate Similarity	0.7418	NPC473362
Intermediate Similarity	0.7411	NPC34508
Intermediate Similarity	0.7409	NPC132642
Intermediate Similarity	0.7407	NPC26679
Intermediate Similarity	0.7406	NPC470505
Intermediate Similarity	0.7404	NPC156704
Intermediate Similarity	0.7399	NPC319232
Intermediate Similarity	0.7399	NPC24370
Intermediate Similarity	0.7395	NPC167860
Intermediate Similarity	0.7395	NPC123976
Intermediate Similarity	0.7389	NPC469554
Intermediate Similarity	0.7387	NPC470503
Intermediate Similarity	0.7387	NPC130570
Intermediate Similarity	0.7387	NPC96890
Intermediate Similarity	0.7387	NPC59269
Intermediate Similarity	0.7385	NPC251936
Intermediate Similarity	0.7382	NPC469785
Intermediate Similarity	0.7368	NPC477549
Intermediate Similarity	0.7366	NPC476492
Intermediate Similarity	0.7366	NPC473185
Intermediate Similarity	0.7356	NPC251090
Intermediate Similarity	0.735	NPC88363
Intermediate Similarity	0.735	NPC42979
Intermediate Similarity	0.7347	NPC317430
Intermediate Similarity	0.7346	NPC232727
Intermediate Similarity	0.7345	NPC477112
Intermediate Similarity	0.7343	NPC106937
Intermediate Similarity	0.7343	NPC329541
Intermediate Similarity	0.7337	NPC224764
Intermediate Similarity	0.7333	NPC471178
Intermediate Similarity	0.733	NPC92111
Intermediate Similarity	0.7327	NPC212535
Intermediate Similarity	0.7324	NPC118832
Intermediate Similarity	0.7324	NPC47059
Intermediate Similarity	0.7324	NPC329708
Intermediate Similarity	0.7324	NPC165349
Intermediate Similarity	0.7324	NPC264166
Intermediate Similarity	0.7324	NPC274291
Intermediate Similarity	0.7321	NPC243834
Intermediate Similarity	0.7321	NPC70956
Intermediate Similarity	0.732	NPC124542
Intermediate Similarity	0.732	NPC59779
Intermediate Similarity	0.732	NPC471177
Intermediate Similarity	0.7318	NPC469594
Intermediate Similarity	0.7317	NPC472289
Intermediate Similarity	0.7313	NPC101543
Intermediate Similarity	0.7311	NPC193761
Intermediate Similarity	0.7306	NPC183407
Intermediate Similarity	0.7306	NPC230869
Intermediate Similarity	0.73	NPC68354
Intermediate Similarity	0.7299	NPC329793
Intermediate Similarity	0.7299	NPC315491
Intermediate Similarity	0.7299	NPC45459
Intermediate Similarity	0.7299	NPC176538
Intermediate Similarity	0.7297	NPC310118
Intermediate Similarity	0.7296	NPC54988
Intermediate Similarity	0.7296	NPC160105
Intermediate Similarity	0.7296	NPC49954
Intermediate Similarity	0.7296	NPC474561
Intermediate Similarity	0.7294	NPC266931
Intermediate Similarity	0.7294	NPC477610
Intermediate Similarity	0.7286	NPC212213
Intermediate Similarity	0.7284	NPC473312
Intermediate Similarity	0.7282	NPC194640
Intermediate Similarity	0.7282	NPC76748
Intermediate Similarity	0.7281	NPC323752
Intermediate Similarity	0.7277	NPC469786
Intermediate Similarity	0.7277	NPC125597
Intermediate Similarity	0.7277	NPC25008
Intermediate Similarity	0.7277	NPC469760
Intermediate Similarity	0.7277	NPC73952
Intermediate Similarity	0.7277	NPC476138
Intermediate Similarity	0.7277	NPC245816
Intermediate Similarity	0.7277	NPC314394
Intermediate Similarity	0.7277	NPC259644
Intermediate Similarity	0.7277	NPC469765
Intermediate Similarity	0.7277	NPC469763
Intermediate Similarity	0.7273	NPC469727
Intermediate Similarity	0.7269	NPC476116
Intermediate Similarity	0.7269	NPC185782
Intermediate Similarity	0.7268	NPC279918
Intermediate Similarity	0.7264	NPC270009
Intermediate Similarity	0.7264	NPC72980
Intermediate Similarity	0.7264	NPC215795
Intermediate Similarity	0.7264	NPC176199
Intermediate Similarity	0.726	NPC250835
Intermediate Similarity	0.7259	NPC201700
Intermediate Similarity	0.7251	NPC32200
Intermediate Similarity	0.7248	NPC94157
Intermediate Similarity	0.724	NPC80597
Intermediate Similarity	0.724	NPC75540
Intermediate Similarity	0.724	NPC70922
Intermediate Similarity	0.724	NPC212376
Intermediate Similarity	0.724	NPC211572
Intermediate Similarity	0.7238	NPC267928
Intermediate Similarity	0.7238	NPC229332
Intermediate Similarity	0.7238	NPC153042
Intermediate Similarity	0.7236	NPC474409
Intermediate Similarity	0.7236	NPC314603
Intermediate Similarity	0.7233	NPC246700
Intermediate Similarity	0.7233	NPC296527
Intermediate Similarity	0.7233	NPC32771
Intermediate Similarity	0.7231	NPC282231
Intermediate Similarity	0.723	NPC475112
Intermediate Similarity	0.723	NPC291535
Intermediate Similarity	0.723	NPC475085
Intermediate Similarity	0.7227	NPC330009
Intermediate Similarity	0.7227	NPC469928
Intermediate Similarity	0.7227	NPC472027
Intermediate Similarity	0.7225	NPC326634
Intermediate Similarity	0.7217	NPC329747
Intermediate Similarity	0.7217	NPC295228
Intermediate Similarity	0.7216	NPC135141
Intermediate Similarity	0.7216	NPC92796
Intermediate Similarity	0.7215	NPC473757
Intermediate Similarity	0.7214	NPC151939
Intermediate Similarity	0.7212	NPC110151
Intermediate Similarity	0.7209	NPC476106
Intermediate Similarity	0.7209	NPC317373
Intermediate Similarity	0.7202	NPC141353
Intermediate Similarity	0.72	NPC275305
Intermediate Similarity	0.72	NPC37423
Intermediate Similarity	0.7196	NPC53144
Intermediate Similarity	0.7196	NPC475774

Drug Structure

NPD3330 OpenBabel08211703112D 27 30 0 0 0 0 0 0 0 0999 V2000 -1.7872 -2.0250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4781 -1.0739 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2788 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 -2.5602 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4271 -3.7192 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5468 -3.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -2.7681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 -2.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1691 -1.6092 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9487 -1.7024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9781 -0.2079 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7361 -4.6703 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8147 -1.2024 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 5.4128 -2.7024 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.4612 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1449 -1.7024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4067 0.9135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5134 1.4394 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 13 1 0 0 0 0 2 4 2 0 0 0 0 2 14 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 23 1 0 0 0 0 7 25 1 0 0 0 0 8 25 1 0 0 0 0 9 13 2 0 0 0 0 9 15 1 0 0 0 0 10 13 1 0 0 0 0 10 20 3 0 0 0 0 11 14 2 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 19 2 0 0 0 0 19 22 1 0 0 0 0 19 24 1 0 0 0 0 22 26 1 0 0 0 0 24 27 1 0 0 0 0 M END $$$$

External Identifiers

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

Drug Properties

Molecular Weight	334.14
ALogP	-0.9289
MLogP	2.89
XLogP	1.219
HDA	5
HBD	2
Rotatable Bonds	4
TPSA	85.17
RO5 Violation	0