NPASS drugs

Drug Information

Drug ID:	NPD5042
Drug Name:	Azd-6482
Molecular Formula:	C22H24N4O4
Canonical SMILES:	Cc1cc([C@H](Nc2ccccc2C(=O)O)C)c2n(c1)c(=O)cc(n2)N1CCOCC1
Standard InCHI:	InChI=1S/C22H24N4O4/c1-14-11-17(15(2)23-18-6-4-3-5-16(18)22(28)29)21-24-19(12-20(27)26(21)13-14)25-7-9-30-10-8-25/h3-6,11-13,15,23H,7-10H2,1-2H3,(H,28,29)/t15-/m1/s1
Standard InCHIKey:	IRTDIKMSKMREGO-OAHLLOKOSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD5042

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	189
0.1-0.2	1348
0.2-0.3	6495
0.3-0.4	9699
0.4-0.5	9886
0.5-0.6	2610
0.6-0.7	601
0.7-0.8	57
0.8-0.85	5
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	0.8144	NPC471155
Intermediate Similarity	0.8103	NPC270241
Intermediate Similarity	0.8093	NPC225400
Intermediate Similarity	0.8051	NPC470786
Intermediate Similarity	0.8051	NPC472538
Intermediate Similarity	0.7921	NPC471130
Intermediate Similarity	0.7886	NPC84317
Intermediate Similarity	0.7865	NPC189116
Intermediate Similarity	0.7833	NPC248601
Intermediate Similarity	0.7809	NPC88970
Intermediate Similarity	0.7797	NPC154478
Intermediate Similarity	0.7783	NPC471197
Intermediate Similarity	0.7772	NPC14849
Intermediate Similarity	0.7745	NPC471198
Intermediate Similarity	0.7737	NPC471196
Intermediate Similarity	0.7737	NPC471195
Intermediate Similarity	0.773	NPC131450
Intermediate Similarity	0.773	NPC147298
Intermediate Similarity	0.773	NPC182057
Intermediate Similarity	0.772	NPC472540
Intermediate Similarity	0.772	NPC470787
Intermediate Similarity	0.772	NPC472539
Intermediate Similarity	0.7716	NPC295548
Intermediate Similarity	0.7688	NPC475685
Intermediate Similarity	0.768	NPC472541
Intermediate Similarity	0.768	NPC472542
Intermediate Similarity	0.7663	NPC328611
Intermediate Similarity	0.7663	NPC248862
Intermediate Similarity	0.765	NPC285192
Intermediate Similarity	0.7632	NPC473815
Intermediate Similarity	0.7569	NPC113056
Intermediate Similarity	0.7569	NPC138293
Intermediate Similarity	0.7544	NPC43477
Intermediate Similarity	0.7527	NPC475607
Intermediate Similarity	0.7487	NPC474081
Intermediate Similarity	0.7473	NPC475594
Intermediate Similarity	0.7447	NPC474041
Intermediate Similarity	0.744	NPC15384
Intermediate Similarity	0.744	NPC244425
Intermediate Similarity	0.7424	NPC106118
Intermediate Similarity	0.7396	NPC253476
Intermediate Similarity	0.7391	NPC182131
Intermediate Similarity	0.7363	NPC27904
Intermediate Similarity	0.7354	NPC475761
Intermediate Similarity	0.7278	NPC471132
Intermediate Similarity	0.7245	NPC92803
Intermediate Similarity	0.7241	NPC2823
Intermediate Similarity	0.7232	NPC324445
Intermediate Similarity	0.7222	NPC117032
Intermediate Similarity	0.7202	NPC471742
Intermediate Similarity	0.7151	NPC173295
Intermediate Similarity	0.7143	NPC177261
Intermediate Similarity	0.7143	NPC18890
Intermediate Similarity	0.7105	NPC470548
Intermediate Similarity	0.7081	NPC6865
Intermediate Similarity	0.7081	NPC153980
Intermediate Similarity	0.7068	NPC471743
Intermediate Similarity	0.7065	NPC471199
Intermediate Similarity	0.7062	NPC471192
Intermediate Similarity	0.7052	NPC300299
Intermediate Similarity	0.7033	NPC72956
Intermediate Similarity	0.7005	NPC243850
Remote Similarity	0.6981	NPC177996
Remote Similarity	0.6981	NPC147983
Remote Similarity	0.6977	NPC476687
Remote Similarity	0.6977	NPC476689
Remote Similarity	0.6977	NPC476685
Remote Similarity	0.6957	NPC471191
Remote Similarity	0.6944	NPC259678
Remote Similarity	0.6927	NPC471944
Remote Similarity	0.6919	NPC471194
Remote Similarity	0.6919	NPC471193
Remote Similarity	0.6902	NPC295021
Remote Similarity	0.6897	NPC316282
Remote Similarity	0.6888	NPC470317
Remote Similarity	0.6885	NPC314223
Remote Similarity	0.6881	NPC198401
Remote Similarity	0.6879	NPC207428
Remote Similarity	0.6875	NPC287358
Remote Similarity	0.6836	NPC83214
Remote Similarity	0.6823	NPC355
Remote Similarity	0.6823	NPC292265
Remote Similarity	0.6813	NPC254798
Remote Similarity	0.6784	NPC150308
Remote Similarity	0.6776	NPC237649
Remote Similarity	0.6776	NPC300596
Remote Similarity	0.6766	NPC313293
Remote Similarity	0.6742	NPC319645
Remote Similarity	0.6735	NPC475094
Remote Similarity	0.6719	NPC66490
Remote Similarity	0.6712	NPC478141
Remote Similarity	0.6712	NPC220851
Remote Similarity	0.6704	NPC242933
Remote Similarity	0.6704	NPC207554
Remote Similarity	0.6703	NPC311658
Remote Similarity	0.6698	NPC477979
Remote Similarity	0.6685	NPC308197
Remote Similarity	0.6685	NPC122553
Remote Similarity	0.6685	NPC77992
Remote Similarity	0.6683	NPC285923
Remote Similarity	0.6682	NPC16249
Remote Similarity	0.6667	NPC472114
Remote Similarity	0.6667	NPC472115
Remote Similarity	0.6667	NPC226662
Remote Similarity	0.6667	NPC194562
Remote Similarity	0.6667	NPC114806
Remote Similarity	0.6667	NPC471122
Remote Similarity	0.6649	NPC473329
Remote Similarity	0.6649	NPC318183
Remote Similarity	0.6648	NPC181527
Remote Similarity	0.663	NPC472241
Remote Similarity	0.6627	NPC130931
Remote Similarity	0.6617	NPC90415
Remote Similarity	0.6615	NPC285622
Remote Similarity	0.6615	NPC471124
Remote Similarity	0.6614	NPC24617
Remote Similarity	0.6612	NPC472242
Remote Similarity	0.661	NPC162417
Remote Similarity	0.661	NPC316104
Remote Similarity	0.6609	NPC122235
Remote Similarity	0.66	NPC21429
Remote Similarity	0.6598	NPC472118
Remote Similarity	0.6597	NPC476231
Remote Similarity	0.6597	NPC472117
Remote Similarity	0.6592	NPC257851
Remote Similarity	0.658	NPC279527
Remote Similarity	0.658	NPC214960
Remote Similarity	0.6579	NPC36495
Remote Similarity	0.6575	NPC316202
Remote Similarity	0.657	NPC226794
Remote Similarity	0.6567	NPC307396
Remote Similarity	0.6562	NPC471762
Remote Similarity	0.6559	NPC144691
Remote Similarity	0.655	NPC243058
Remote Similarity	0.655	NPC314659
Remote Similarity	0.6545	NPC472102
Remote Similarity	0.6545	NPC68650
Remote Similarity	0.6545	NPC309531
Remote Similarity	0.6534	NPC231382
Remote Similarity	0.6534	NPC314098
Remote Similarity	0.6526	NPC211525
Remote Similarity	0.6526	NPC153694
Remote Similarity	0.652	NPC61332
Remote Similarity	0.652	NPC240130
Remote Similarity	0.6519	NPC472243
Remote Similarity	0.6518	NPC157931
Remote Similarity	0.6517	NPC203635
Remote Similarity	0.6517	NPC97584
Remote Similarity	0.6507	NPC192674
Remote Similarity	0.6507	NPC103361
Remote Similarity	0.6505	NPC242000
Remote Similarity	0.6503	NPC314287
Remote Similarity	0.65	NPC197335
Remote Similarity	0.6495	NPC330683
Remote Similarity	0.6495	NPC329567
Remote Similarity	0.6489	NPC285381
Remote Similarity	0.6489	NPC66777
Remote Similarity	0.6488	NPC129909
Remote Similarity	0.6488	NPC276430
Remote Similarity	0.6486	NPC478039
Remote Similarity	0.6482	NPC256268
Remote Similarity	0.6476	NPC89987
Remote Similarity	0.6473	NPC135950
Remote Similarity	0.6471	NPC272174
Remote Similarity	0.6471	NPC478007
Remote Similarity	0.6464	NPC315224
Remote Similarity	0.6462	NPC470971
Remote Similarity	0.6458	NPC320064
Remote Similarity	0.6453	NPC87391
Remote Similarity	0.6445	NPC98864
Remote Similarity	0.644	NPC61013
Remote Similarity	0.644	NPC123241
Remote Similarity	0.6436	NPC154602
Remote Similarity	0.6432	NPC28848
Remote Similarity	0.6432	NPC14325
Remote Similarity	0.6432	NPC219848
Remote Similarity	0.6432	NPC186669
Remote Similarity	0.6429	NPC314882
Remote Similarity	0.6425	NPC289776
Remote Similarity	0.6425	NPC472121
Remote Similarity	0.6425	NPC293458
Remote Similarity	0.6425	NPC191863
Remote Similarity	0.6425	NPC133470
Remote Similarity	0.6422	NPC471741
Remote Similarity	0.6422	NPC14994
Remote Similarity	0.6422	NPC54744
Remote Similarity	0.6422	NPC278434
Remote Similarity	0.6418	NPC270301
Remote Similarity	0.6413	NPC478008
Remote Similarity	0.641	NPC278887
Remote Similarity	0.6408	NPC203628
Remote Similarity	0.6406	NPC63210
Remote Similarity	0.6406	NPC310403
Remote Similarity	0.6406	NPC263709
Remote Similarity	0.6406	NPC193410
Remote Similarity	0.6406	NPC148468
Remote Similarity	0.6406	NPC97380
Remote Similarity	0.6406	NPC243673
Remote Similarity	0.6404	NPC235194
Remote Similarity	0.6404	NPC325479

Drug Structure

NPD5042 OpenBabel08211706322D 32 35 0 0 1 0 0 0 0 0999 V2000 0.8660 -2.5000 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 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 4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 4.5000 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 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 2.5981 0.5000 0.0000 C 0 0 2 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 1.7321 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 2.0000 0.0000 C 0 0 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 -0.8660 0.5000 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 2.5981 3.5000 0.0000 C 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 0.8660 1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.0000 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 -1.7321 0.0000 0.0000 O 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 2.5981 4.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 5.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 16 2 0 0 0 0 6 18 2 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 30 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 17 2 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 15 2 1 6 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 26 1 0 0 0 0 20 27 2 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 31 1 0 0 0 0 29 32 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000476
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	44137675
ChEBI
CAS Number

Drug Properties

Molecular Weight	408.18
ALogP	-0.3181
MLogP	3
XLogP	2.38
HDA	8
HBD	2
Rotatable Bonds	8
TPSA	94.47
RO5 Violation	0