NPASS drugs

Drug Information

Drug ID:	NPD4891
Drug Name:	Azd2207
Molecular Formula:	C22H20Cl2F2N4O3
Canonical SMILES:	OC(=N[C@@H](c1cccc(c1)Cl)C)Cc1c(Cl)ccc(=[NH+]CC(c2cccc[n+]2O)(F)F)n1O
Standard InCHI:	InChI=1S/C22H20Cl2F2N4O3/c1-14(15-5-4-6-16(23)11-15)28-21(31)12-18-17(24)8-9-20(30(18)33)27-13-22(25,26)19-7-2-3-10-29(19)32/h2-11,14,33H,12-13H2,1H3,(H-,28,31,32)/p+2/t14-/m1/s1
Standard InCHIKey:	GNYWBETUYIZBHL-CQSZACIVSA-P
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD4891

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	407
0.1-0.2	7026
0.2-0.3	14905
0.3-0.4	4833
0.4-0.5	1780
0.5-0.6	1475
0.6-0.7	451
0.7-0.8	13
0.8-0.85	0
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	0.7529	NPC476464
Intermediate Similarity	0.7485	NPC101165
Intermediate Similarity	0.7485	NPC315348
Intermediate Similarity	0.7485	NPC32002
Intermediate Similarity	0.7485	NPC471322
Intermediate Similarity	0.747	NPC471312
Intermediate Similarity	0.7263	NPC225018
Intermediate Similarity	0.7253	NPC116961
Intermediate Similarity	0.7091	NPC89490
Intermediate Similarity	0.7065	NPC194411
Intermediate Similarity	0.7048	NPC329896
Intermediate Similarity	0.7048	NPC475105
Intermediate Similarity	0.7048	NPC475090
Remote Similarity	0.6994	NPC476454
Remote Similarity	0.6994	NPC290094
Remote Similarity	0.6971	NPC314372
Remote Similarity	0.6968	NPC68354
Remote Similarity	0.6964	NPC256893
Remote Similarity	0.6957	NPC474561
Remote Similarity	0.6957	NPC49954
Remote Similarity	0.6952	NPC275305
Remote Similarity	0.6952	NPC37423
Remote Similarity	0.6932	NPC143872
Remote Similarity	0.6928	NPC471311
Remote Similarity	0.6928	NPC471313
Remote Similarity	0.6919	NPC63751
Remote Similarity	0.6909	NPC166424
Remote Similarity	0.6909	NPC146373
Remote Similarity	0.6909	NPC245244
Remote Similarity	0.6885	NPC282231
Remote Similarity	0.6868	NPC477591
Remote Similarity	0.6867	NPC202957
Remote Similarity	0.6867	NPC169625
Remote Similarity	0.6857	NPC190296
Remote Similarity	0.6851	NPC115049
Remote Similarity	0.6848	NPC194640
Remote Similarity	0.6848	NPC27740
Remote Similarity	0.6833	NPC469765
Remote Similarity	0.6833	NPC25008
Remote Similarity	0.6833	NPC73952
Remote Similarity	0.6833	NPC469786
Remote Similarity	0.6833	NPC469760
Remote Similarity	0.6833	NPC259644
Remote Similarity	0.6833	NPC469763
Remote Similarity	0.6832	NPC471617
Remote Similarity	0.6831	NPC122141
Remote Similarity	0.6831	NPC279918
Remote Similarity	0.6816	NPC24678
Remote Similarity	0.6816	NPC105818
Remote Similarity	0.6806	NPC314919
Remote Similarity	0.6796	NPC212376
Remote Similarity	0.6796	NPC80597
Remote Similarity	0.6796	NPC211572
Remote Similarity	0.6796	NPC70922
Remote Similarity	0.6796	NPC75540
Remote Similarity	0.6793	NPC470203
Remote Similarity	0.6789	NPC59269
Remote Similarity	0.6778	NPC470233
Remote Similarity	0.6774	NPC160105
Remote Similarity	0.6774	NPC49217
Remote Similarity	0.6765	NPC324611
Remote Similarity	0.6763	NPC314102
Remote Similarity	0.6763	NPC251722
Remote Similarity	0.6758	NPC51054
Remote Similarity	0.6757	NPC311276
Remote Similarity	0.6754	NPC215795
Remote Similarity	0.6754	NPC176199
Remote Similarity	0.6739	NPC470204
Remote Similarity	0.6721	NPC469762
Remote Similarity	0.672	NPC314603
Remote Similarity	0.6717	NPC473342
Remote Similarity	0.6717	NPC304187
Remote Similarity	0.6717	NPC477166
Remote Similarity	0.6717	NPC477167
Remote Similarity	0.6704	NPC470111
Remote Similarity	0.6701	NPC108011
Remote Similarity	0.6687	NPC46358
Remote Similarity	0.6685	NPC159856
Remote Similarity	0.6684	NPC317054
Remote Similarity	0.6684	NPC54988
Remote Similarity	0.6667	NPC476446
Remote Similarity	0.6667	NPC265605
Remote Similarity	0.6667	NPC469785
Remote Similarity	0.6667	NPC78375
Remote Similarity	0.6667	NPC15102
Remote Similarity	0.6667	NPC48564
Remote Similarity	0.6667	NPC469813
Remote Similarity	0.6667	NPC125746
Remote Similarity	0.6667	NPC182570
Remote Similarity	0.6648	NPC469767
Remote Similarity	0.6648	NPC469780
Remote Similarity	0.6648	NPC469783
Remote Similarity	0.6648	NPC469779
Remote Similarity	0.6648	NPC469784
Remote Similarity	0.6648	NPC469761
Remote Similarity	0.6648	NPC469768
Remote Similarity	0.6633	NPC316359
Remote Similarity	0.6633	NPC315617
Remote Similarity	0.663	NPC129721
Remote Similarity	0.663	NPC193740
Remote Similarity	0.6615	NPC165495
Remote Similarity	0.6615	NPC248454
Remote Similarity	0.6613	NPC471177
Remote Similarity	0.6613	NPC59779
Remote Similarity	0.6613	NPC124542
Remote Similarity	0.6612	NPC120070
Remote Similarity	0.6611	NPC471957
Remote Similarity	0.661	NPC469766
Remote Similarity	0.6608	NPC282398
Remote Similarity	0.6595	NPC92796
Remote Similarity	0.6595	NPC206819
Remote Similarity	0.6595	NPC135141
Remote Similarity	0.6595	NPC318065
Remote Similarity	0.6595	NPC56765
Remote Similarity	0.6592	NPC204141
Remote Similarity	0.6591	NPC73767
Remote Similarity	0.6591	NPC316811
Remote Similarity	0.6591	NPC110126
Remote Similarity	0.6585	NPC91958
Remote Similarity	0.658	NPC11126
Remote Similarity	0.6579	NPC470498
Remote Similarity	0.6578	NPC40779
Remote Similarity	0.6575	NPC37548
Remote Similarity	0.6571	NPC84911
Remote Similarity	0.6571	NPC105127
Remote Similarity	0.6559	NPC131718
Remote Similarity	0.655	NPC314058
Remote Similarity	0.655	NPC316018
Remote Similarity	0.6548	NPC476322
Remote Similarity	0.6543	NPC471178
Remote Similarity	0.6538	NPC40070
Remote Similarity	0.6533	NPC95783
Remote Similarity	0.6531	NPC228835
Remote Similarity	0.6524	NPC240136
Remote Similarity	0.6524	NPC297486
Remote Similarity	0.6524	NPC471402
Remote Similarity	0.6514	NPC96102
Remote Similarity	0.6514	NPC29886
Remote Similarity	0.6514	NPC261195
Remote Similarity	0.65	NPC285731
Remote Similarity	0.6489	NPC478184
Remote Similarity	0.6489	NPC478182
Remote Similarity	0.6485	NPC143603
Remote Similarity	0.6484	NPC321911
Remote Similarity	0.6484	NPC187951
Remote Similarity	0.648	NPC163055
Remote Similarity	0.6474	NPC82295
Remote Similarity	0.6474	NPC201700
Remote Similarity	0.6467	NPC325903
Remote Similarity	0.6462	NPC6865
Remote Similarity	0.6462	NPC153980
Remote Similarity	0.6462	NPC16659
Remote Similarity	0.6458	NPC313730
Remote Similarity	0.6455	NPC17751
Remote Similarity	0.6455	NPC280864
Remote Similarity	0.6453	NPC476131
Remote Similarity	0.6452	NPC469897
Remote Similarity	0.6452	NPC167635
Remote Similarity	0.6452	NPC236711
Remote Similarity	0.6448	NPC53947
Remote Similarity	0.6444	NPC471323
Remote Similarity	0.6443	NPC151939
Remote Similarity	0.6436	NPC71079
Remote Similarity	0.6433	NPC212125
Remote Similarity	0.6433	NPC306397
Remote Similarity	0.6432	NPC470507
Remote Similarity	0.6432	NPC38736
Remote Similarity	0.6432	NPC229055
Remote Similarity	0.6429	NPC233936
Remote Similarity	0.6429	NPC179787
Remote Similarity	0.6429	NPC201380
Remote Similarity	0.6429	NPC469811
Remote Similarity	0.6425	NPC469938
Remote Similarity	0.6421	NPC98187
Remote Similarity	0.6417	NPC230869
Remote Similarity	0.6417	NPC41257
Remote Similarity	0.6416	NPC69914
Remote Similarity	0.6415	NPC72956
Remote Similarity	0.6413	NPC216713
Remote Similarity	0.641	NPC265710
Remote Similarity	0.6408	NPC470497
Remote Similarity	0.6406	NPC201634
Remote Similarity	0.6402	NPC102423
Remote Similarity	0.6402	NPC474217
Remote Similarity	0.6402	NPC162268
Remote Similarity	0.6398	NPC285469
Remote Similarity	0.6398	NPC27802
Remote Similarity	0.6396	NPC83381
Remote Similarity	0.6392	NPC203754
Remote Similarity	0.6392	NPC288785
Remote Similarity	0.6392	NPC150048
Remote Similarity	0.639	NPC470499
Remote Similarity	0.6389	NPC20144
Remote Similarity	0.6384	NPC150259
Remote Similarity	0.6384	NPC65408
Remote Similarity	0.6382	NPC94752
Remote Similarity	0.6378	NPC138842
Remote Similarity	0.6378	NPC200214
Remote Similarity	0.6374	NPC63545
Remote Similarity	0.6374	NPC288838

Drug Structure

NPD4891 OpenBabel08211706322D 37 39 0 0 1 0 0 0 0 0999 V2000 3.4641 -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 -5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 -1.5000 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 6.0622 -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 1.7321 1.0000 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 -5.1962 1.0000 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 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 3.4641 -2.0000 0.0000 C 0 0 2 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 5.1962 -0.0000 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 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 1.0000 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 -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 5.1962 1.0000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -0.5000 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0981 2.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 1.5000 0.0000 N 0 3 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 -4.3301 1.5000 0.0000 N 0 3 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 1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 2.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 3.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 3 2 0 0 0 0 2 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 19 2 0 0 0 0 8 9 2 0 0 0 0 8 17 1 0 0 0 0 9 20 1 0 0 0 0 10 29 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 12 21 1 0 0 0 0 13 22 1 0 0 0 0 13 27 1 0 0 0 0 14 1 1 1 0 0 0 14 15 1 0 0 0 0 14 28 1 0 0 0 0 16 23 1 0 0 0 0 17 18 2 0 0 0 0 17 24 1 0 0 0 0 18 30 1 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 27 2 3 0 0 0 20 30 1 0 0 0 0 21 28 2 3 0 0 0 21 31 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 27 34 1 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 M CHG 2 27 1 29 1 M END $$$$

External Identifiers

TTD	DCL000462
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	6398473
ChEBI
CAS Number

Drug Properties

Molecular Weight	498.10
ALogP	-2.8038
MLogP	2.67
XLogP	4.472
HDA	2
HBD	4
Rotatable Bonds	15
TPSA	94.14
RO5 Violation	0