NPASS drugs

Drug Information

Drug ID:	NPD7043
Drug Name:	AZD-1134
Molecular Formula:	C28H32FN5O4
Canonical SMILES:	CCC(=O)N1CCN(CC1)c1ccc(cc1)N=C(c1cc(=O)c2c(o1)c(cc(c2)F)N1CCN(CC1)C)O
Standard InCHI:	InChI=1S/C28H32FN5O4/c1-3-26(36)34-14-12-32(13-15-34)21-6-4-20(5-7-21)30-28(37)25-18-24(35)22-16-19(29)17-23(27(22)38-25)33-10-8-31(2)9-11-33/h4-7,16-18H,3,8-15H2,1-2H3,(H,30,37)
Standard InCHIKey:	CKBARMWSFIJZTL-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD7043

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	284
0.1-0.2	1596
0.2-0.3	7363
0.3-0.4	5091
0.4-0.5	8202
0.5-0.6	7866
0.6-0.7	484
0.7-0.8	4
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	0.723	NPC329567
Intermediate Similarity	0.723	NPC330683
Intermediate Similarity	0.702	NPC471648
Intermediate Similarity	0.7009	NPC473422
Remote Similarity	0.6965	NPC315631
Remote Similarity	0.6948	NPC214368
Remote Similarity	0.6909	NPC30749
Remote Similarity	0.6893	NPC262725
Remote Similarity	0.6872	NPC301163
Remote Similarity	0.6864	NPC305542
Remote Similarity	0.6837	NPC15987
Remote Similarity	0.6837	NPC311357
Remote Similarity	0.6818	NPC471532
Remote Similarity	0.6808	NPC112937
Remote Similarity	0.6802	NPC199737
Remote Similarity	0.6789	NPC9373
Remote Similarity	0.6771	NPC471531
Remote Similarity	0.6763	NPC315542
Remote Similarity	0.6729	NPC234933
Remote Similarity	0.6726	NPC314817
Remote Similarity	0.6726	NPC316297
Remote Similarity	0.6726	NPC66191
Remote Similarity	0.6714	NPC108847
Remote Similarity	0.6712	NPC116178
Remote Similarity	0.6711	NPC134702
Remote Similarity	0.67	NPC314861
Remote Similarity	0.6696	NPC118189
Remote Similarity	0.6696	NPC13249
Remote Similarity	0.6682	NPC217903
Remote Similarity	0.6667	NPC93653
Remote Similarity	0.6652	NPC128115
Remote Similarity	0.665	NPC73280
Remote Similarity	0.6637	NPC182853
Remote Similarity	0.6636	NPC212123
Remote Similarity	0.6636	NPC308943
Remote Similarity	0.6635	NPC45389
Remote Similarity	0.6633	NPC57105
Remote Similarity	0.6624	NPC477590
Remote Similarity	0.6624	NPC477585
Remote Similarity	0.6624	NPC477586
Remote Similarity	0.6624	NPC329631
Remote Similarity	0.6624	NPC477588
Remote Similarity	0.662	NPC317727
Remote Similarity	0.6611	NPC291609
Remote Similarity	0.6607	NPC268223
Remote Similarity	0.6607	NPC321166
Remote Similarity	0.6607	NPC114468
Remote Similarity	0.6602	NPC474815
Remote Similarity	0.6601	NPC112336
Remote Similarity	0.6601	NPC474814
Remote Similarity	0.66	NPC204867
Remote Similarity	0.6592	NPC218303
Remote Similarity	0.6589	NPC198401
Remote Similarity	0.6587	NPC314659
Remote Similarity	0.6584	NPC471651
Remote Similarity	0.6583	NPC231862
Remote Similarity	0.6578	NPC2905
Remote Similarity	0.6578	NPC176113
Remote Similarity	0.6578	NPC148391
Remote Similarity	0.6575	NPC41216
Remote Similarity	0.6575	NPC473460
Remote Similarity	0.6573	NPC206109
Remote Similarity	0.6573	NPC114039
Remote Similarity	0.6571	NPC87391
Remote Similarity	0.6571	NPC116007
Remote Similarity	0.657	NPC222524
Remote Similarity	0.6569	NPC124300
Remote Similarity	0.6569	NPC72905
Remote Similarity	0.6561	NPC198160
Remote Similarity	0.6561	NPC478075
Remote Similarity	0.6556	NPC310618
Remote Similarity	0.6553	NPC127082
Remote Similarity	0.655	NPC76478
Remote Similarity	0.655	NPC191863
Remote Similarity	0.655	NPC7560
Remote Similarity	0.655	NPC133470
Remote Similarity	0.655	NPC289776
Remote Similarity	0.6545	NPC301292
Remote Similarity	0.6545	NPC313112
Remote Similarity	0.654	NPC477589
Remote Similarity	0.654	NPC314702
Remote Similarity	0.654	NPC477587
Remote Similarity	0.6538	NPC327005
Remote Similarity	0.6538	NPC197335
Remote Similarity	0.6538	NPC270301
Remote Similarity	0.6532	NPC100573
Remote Similarity	0.6532	NPC207873
Remote Similarity	0.653	NPC288759
Remote Similarity	0.6526	NPC1820
Remote Similarity	0.6526	NPC92803
Remote Similarity	0.6524	NPC313886
Remote Similarity	0.6515	NPC471649
Remote Similarity	0.6509	NPC18890
Remote Similarity	0.6509	NPC285254
Remote Similarity	0.6505	NPC471743
Remote Similarity	0.6505	NPC8467
Remote Similarity	0.65	NPC207971
Remote Similarity	0.649	NPC85613
Remote Similarity	0.6489	NPC470481
Remote Similarity	0.6489	NPC470482
Remote Similarity	0.6486	NPC16249
Remote Similarity	0.6485	NPC299582
Remote Similarity	0.6478	NPC329830
Remote Similarity	0.6473	NPC316224
Remote Similarity	0.6471	NPC266425
Remote Similarity	0.6468	NPC241263
Remote Similarity	0.6465	NPC471825
Remote Similarity	0.6452	NPC24228
Remote Similarity	0.6452	NPC478049
Remote Similarity	0.6452	NPC314948
Remote Similarity	0.6452	NPC316282
Remote Similarity	0.6449	NPC137353
Remote Similarity	0.6444	NPC220241
Remote Similarity	0.6444	NPC295479
Remote Similarity	0.6441	NPC477516
Remote Similarity	0.6436	NPC189116
Remote Similarity	0.6435	NPC469439
Remote Similarity	0.6432	NPC315257
Remote Similarity	0.6432	NPC55470
Remote Similarity	0.6432	NPC298449
Remote Similarity	0.6429	NPC153365
Remote Similarity	0.6429	NPC144691
Remote Similarity	0.6429	NPC313720
Remote Similarity	0.6429	NPC471561
Remote Similarity	0.6429	NPC17160
Remote Similarity	0.6425	NPC475607
Remote Similarity	0.6422	NPC71124
Remote Similarity	0.6419	NPC473004
Remote Similarity	0.6419	NPC195120
Remote Similarity	0.6419	NPC87560
Remote Similarity	0.6418	NPC27904
Remote Similarity	0.6415	NPC276120
Remote Similarity	0.6415	NPC83511
Remote Similarity	0.6411	NPC32064
Remote Similarity	0.641	NPC257851
Remote Similarity	0.6406	NPC477258
Remote Similarity	0.6405	NPC142385
Remote Similarity	0.6403	NPC227824
Remote Similarity	0.6402	NPC471195
Remote Similarity	0.6402	NPC471196
Remote Similarity	0.6402	NPC138365
Remote Similarity	0.6397	NPC244543
Remote Similarity	0.6396	NPC268077
Remote Similarity	0.6395	NPC473449
Remote Similarity	0.6395	NPC122886
Remote Similarity	0.6394	NPC474081
Remote Similarity	0.6393	NPC5374
Remote Similarity	0.639	NPC196091
Remote Similarity	0.6388	NPC473006
Remote Similarity	0.6387	NPC476220
Remote Similarity	0.6387	NPC160113
Remote Similarity	0.6381	NPC288305
Remote Similarity	0.638	NPC473005
Remote Similarity	0.6379	NPC216612
Remote Similarity	0.6379	NPC478141
Remote Similarity	0.6377	NPC475594
Remote Similarity	0.6377	NPC164608
Remote Similarity	0.6373	NPC471652
Remote Similarity	0.6373	NPC308197
Remote Similarity	0.6372	NPC28510
Remote Similarity	0.6364	NPC157983
Remote Similarity	0.6364	NPC118154
Remote Similarity	0.6364	NPC474041
Remote Similarity	0.636	NPC154922
Remote Similarity	0.6355	NPC169387
Remote Similarity	0.6355	NPC139506
Remote Similarity	0.6355	NPC477259
Remote Similarity	0.6355	NPC292143
Remote Similarity	0.6352	NPC314633
Remote Similarity	0.6352	NPC72715
Remote Similarity	0.6352	NPC94842
Remote Similarity	0.6349	NPC41501
Remote Similarity	0.6349	NPC29650
Remote Similarity	0.6347	NPC17677
Remote Similarity	0.6344	NPC38237
Remote Similarity	0.634	NPC248903
Remote Similarity	0.634	NPC186351
Remote Similarity	0.6339	NPC222561
Remote Similarity	0.6339	NPC257266
Remote Similarity	0.6338	NPC150308
Remote Similarity	0.6333	NPC166169
Remote Similarity	0.6333	NPC5167
Remote Similarity	0.6332	NPC478048
Remote Similarity	0.633	NPC170333
Remote Similarity	0.633	NPC472539
Remote Similarity	0.633	NPC470787
Remote Similarity	0.633	NPC472540
Remote Similarity	0.6327	NPC474366
Remote Similarity	0.6327	NPC25961
Remote Similarity	0.6327	NPC476651
Remote Similarity	0.6327	NPC254798
Remote Similarity	0.6326	NPC208890
Remote Similarity	0.6326	NPC469437
Remote Similarity	0.6324	NPC254700
Remote Similarity	0.6323	NPC133156
Remote Similarity	0.6321	NPC315934
Remote Similarity	0.6321	NPC477392
Remote Similarity	0.6316	NPC151781
Remote Similarity	0.6316	NPC74562
Remote Similarity	0.6316	NPC316181

Drug Structure

NPD7043 OpenBabel08211711352D 39 43 0 0 0 0 0 0 0 0999 V2000 -8.6603 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 -7.7942 2.5000 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 -2.0000 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 -4.3301 -1.5000 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 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 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 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 -6.0622 1.5000 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 -0.8660 2.5000 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 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 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 -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 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 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 1.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 4.0000 0.0000 F 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 3.4641 -0.0000 0.0000 N 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 1.7321 1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 1.0000 0.0000 N 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 -8.6603 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 31 1 0 0 0 0 3 26 1 0 0 0 0 4 6 1 0 0 0 0 4 20 2 0 0 0 0 5 7 2 0 0 0 0 5 20 1 0 0 0 0 6 21 2 0 0 0 0 7 21 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 33 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 34 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 16 22 1 0 0 0 0 17 19 1 0 0 0 0 17 23 2 0 0 0 0 18 24 1 0 0 0 0 18 25 2 0 0 0 0 19 29 1 0 0 0 0 20 30 1 0 0 0 0 21 32 1 0 0 0 0 22 24 1 0 0 0 0 22 27 2 0 0 0 0 23 27 1 0 0 0 0 23 33 1 0 0 0 0 24 35 2 0 0 0 0 25 28 1 0 0 0 0 25 38 1 0 0 0 0 26 34 1 0 0 0 0 26 36 2 0 0 0 0 27 38 1 0 0 0 0 28 30 2 3 0 0 0 28 37 1 0 0 0 0 37 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012131
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	521.24
ALogP	-0.4195
MLogP	3.44
XLogP	2.929
HDA	8
HBD	1
Rotatable Bonds	10
TPSA	88.92
RO5 Violation	0