NPASS drugs

Drug Information

Drug ID:	NPD3227
Drug Name:	Azd1386
Molecular Formula:	C19H13ClF3N3O3
Canonical SMILES:	OC1=NC2(C(=N1)O)c1cc(Cl)cc(c1N(C2=O)Cc1cccc(c1)C(F)(F)F)C
Standard InCHI:	InChI=1S/C19H13ClF3N3O3/c1-9-5-12(20)7-13-14(9)26(16(28)18(13)15(27)24-17(29)25-18)8-10-3-2-4-11(6-10)19(21,22)23/h2-7H,8H2,1H3,(H2,24,25,27,29)
Standard InCHIKey:	DXDVSYALLVVBOV-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD3227

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	246
0.1-0.2	1640
0.2-0.3	8986
0.3-0.4	13514
0.4-0.5	4537
0.5-0.6	1818
0.6-0.7	148
0.7-0.8	1
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	0.7083	NPC325599
Remote Similarity	0.6923	NPC476231
Remote Similarity	0.6809	NPC475594
Remote Similarity	0.6776	NPC143457
Remote Similarity	0.6772	NPC475607
Remote Similarity	0.6737	NPC474081
Remote Similarity	0.6702	NPC475761
Remote Similarity	0.6702	NPC355
Remote Similarity	0.6667	NPC315051
Remote Similarity	0.6632	NPC470548
Remote Similarity	0.6615	NPC474041
Remote Similarity	0.6595	NPC68650
Remote Similarity	0.6578	NPC471124
Remote Similarity	0.6576	NPC104345
Remote Similarity	0.6567	NPC470787
Remote Similarity	0.6567	NPC472540
Remote Similarity	0.6567	NPC472539
Remote Similarity	0.6566	NPC471195
Remote Similarity	0.6566	NPC471196
Remote Similarity	0.6548	NPC473815
Remote Similarity	0.6535	NPC472542
Remote Similarity	0.6535	NPC472541
Remote Similarity	0.6505	NPC295548
Remote Similarity	0.6495	NPC39822
Remote Similarity	0.6489	NPC471130
Remote Similarity	0.648	NPC245741
Remote Similarity	0.6471	NPC88970
Remote Similarity	0.6471	NPC106118
Remote Similarity	0.6464	NPC300596
Remote Similarity	0.6464	NPC237649
Remote Similarity	0.6459	NPC270241
Remote Similarity	0.6458	NPC13367
Remote Similarity	0.6442	NPC225400
Remote Similarity	0.6432	NPC29285
Remote Similarity	0.6417	NPC472102
Remote Similarity	0.6417	NPC201424
Remote Similarity	0.6417	NPC309531
Remote Similarity	0.6414	NPC282092
Remote Similarity	0.6411	NPC472538
Remote Similarity	0.6411	NPC471155
Remote Similarity	0.6411	NPC470786
Remote Similarity	0.6409	NPC254798
Remote Similarity	0.6383	NPC472120
Remote Similarity	0.6383	NPC472101
Remote Similarity	0.6383	NPC472117
Remote Similarity	0.6373	NPC471199
Remote Similarity	0.6364	NPC471122
Remote Similarity	0.6348	NPC470301
Remote Similarity	0.6316	NPC472106
Remote Similarity	0.631	NPC153694
Remote Similarity	0.631	NPC211525
Remote Similarity	0.6308	NPC471663
Remote Similarity	0.6296	NPC286871
Remote Similarity	0.6281	NPC307396
Remote Similarity	0.6277	NPC97380
Remote Similarity	0.6277	NPC63210
Remote Similarity	0.6277	NPC243673
Remote Similarity	0.6277	NPC310403
Remote Similarity	0.6277	NPC263709
Remote Similarity	0.6277	NPC148468
Remote Similarity	0.6272	NPC49583
Remote Similarity	0.6263	NPC189116
Remote Similarity	0.6244	NPC475685
Remote Similarity	0.6243	NPC315368
Remote Similarity	0.6223	NPC113946
Remote Similarity	0.6218	NPC472118
Remote Similarity	0.6211	NPC176983
Remote Similarity	0.6207	NPC276430
Remote Similarity	0.6201	NPC207554
Remote Similarity	0.62	NPC322621
Remote Similarity	0.6193	NPC184437
Remote Similarity	0.6193	NPC321211
Remote Similarity	0.618	NPC122553
Remote Similarity	0.6175	NPC324445
Remote Similarity	0.6173	NPC129624
Remote Similarity	0.617	NPC84317
Remote Similarity	0.6169	NPC150308
Remote Similarity	0.6162	NPC91179
Remote Similarity	0.6158	NPC300299
Remote Similarity	0.6146	NPC52059
Remote Similarity	0.6146	NPC470069
Remote Similarity	0.6145	NPC469560
Remote Similarity	0.6138	NPC477887
Remote Similarity	0.6135	NPC302548
Remote Similarity	0.6135	NPC475559
Remote Similarity	0.6129	NPC66936
Remote Similarity	0.6127	NPC92803
Remote Similarity	0.6126	NPC472121
Remote Similarity	0.6119	NPC248601
Remote Similarity	0.6119	NPC316141
Remote Similarity	0.6117	NPC161827
Remote Similarity	0.6114	NPC472115
Remote Similarity	0.6114	NPC472114
Remote Similarity	0.6108	NPC284706
Remote Similarity	0.6108	NPC18890
Remote Similarity	0.6105	NPC154478
Remote Similarity	0.61	NPC477159
Remote Similarity	0.6098	NPC204970
Remote Similarity	0.6095	NPC317564
Remote Similarity	0.6094	NPC476118
Remote Similarity	0.6092	NPC473322
Remote Similarity	0.6091	NPC476441
Remote Similarity	0.6089	NPC316906
Remote Similarity	0.6089	NPC478077
Remote Similarity	0.608	NPC207428
Remote Similarity	0.6078	NPC105055
Remote Similarity	0.6078	NPC22689
Remote Similarity	0.6077	NPC471574
Remote Similarity	0.6073	NPC244425
Remote Similarity	0.6073	NPC15384
Remote Similarity	0.6073	NPC225319
Remote Similarity	0.6071	NPC96901
Remote Similarity	0.6064	NPC471132
Remote Similarity	0.6062	NPC472844
Remote Similarity	0.6061	NPC64436
Remote Similarity	0.6056	NPC83214
Remote Similarity	0.6054	NPC212799
Remote Similarity	0.6049	NPC117244
Remote Similarity	0.6049	NPC473763
Remote Similarity	0.6042	NPC191863
Remote Similarity	0.6042	NPC133470
Remote Similarity	0.6042	NPC289776
Remote Similarity	0.6038	NPC477179
Remote Similarity	0.6034	NPC112839
Remote Similarity	0.6034	NPC44357
Remote Similarity	0.6034	NPC137437
Remote Similarity	0.6034	NPC24661
Remote Similarity	0.6031	NPC214960
Remote Similarity	0.6031	NPC278887
Remote Similarity	0.6031	NPC279527
Remote Similarity	0.6023	NPC255447
Remote Similarity	0.602	NPC471785
Remote Similarity	0.6012	NPC470545
Remote Similarity	0.601	NPC94752
Remote Similarity	0.601	NPC471743
Remote Similarity	0.6009	NPC243782
Remote Similarity	0.6009	NPC477180
Remote Similarity	0.6009	NPC254850
Remote Similarity	0.6009	NPC265592
Remote Similarity	0.6009	NPC477178
Remote Similarity	0.6009	NPC477181
Remote Similarity	0.6009	NPC275134
Remote Similarity	0.6	NPC33507
Remote Similarity	0.6	NPC285192
Remote Similarity	0.6	NPC472100
Remote Similarity	0.6	NPC174629
Remote Similarity	0.6	NPC166169
Remote Similarity	0.6	NPC287358
Remote Similarity	0.6	NPC11149
Remote Similarity	0.5991	NPC471436
Remote Similarity	0.599	NPC165495
Remote Similarity	0.599	NPC181138
Remote Similarity	0.599	NPC214626
Remote Similarity	0.599	NPC293255
Remote Similarity	0.599	NPC139085
Remote Similarity	0.599	NPC21752
Remote Similarity	0.599	NPC177261
Remote Similarity	0.599	NPC298851
Remote Similarity	0.599	NPC276993
Remote Similarity	0.599	NPC210415
Remote Similarity	0.599	NPC251212
Remote Similarity	0.599	NPC228835
Remote Similarity	0.599	NPC27904
Remote Similarity	0.5989	NPC471164
Remote Similarity	0.5983	NPC473702
Remote Similarity	0.5983	NPC256007
Remote Similarity	0.5981	NPC477173
Remote Similarity	0.5981	NPC470490
Remote Similarity	0.5981	NPC477174
Remote Similarity	0.5981	NPC471191
Remote Similarity	0.5979	NPC295021
Remote Similarity	0.5978	NPC472103
Remote Similarity	0.5978	NPC136002
Remote Similarity	0.5976	NPC228515
Remote Similarity	0.5976	NPC470546
Remote Similarity	0.5973	NPC471198
Remote Similarity	0.5972	NPC475489
Remote Similarity	0.5969	NPC222029
Remote Similarity	0.5966	NPC200589
Remote Similarity	0.5966	NPC226662
Remote Similarity	0.5962	NPC198401
Remote Similarity	0.5954	NPC317758
Remote Similarity	0.5953	NPC470488
Remote Similarity	0.5952	NPC470544
Remote Similarity	0.5952	NPC14672
Remote Similarity	0.5952	NPC285926
Remote Similarity	0.5952	NPC147957
Remote Similarity	0.5952	NPC315276
Remote Similarity	0.595	NPC248462
Remote Similarity	0.595	NPC475094
Remote Similarity	0.5944	NPC471123
Remote Similarity	0.5943	NPC476950
Remote Similarity	0.5943	NPC471944
Remote Similarity	0.5938	NPC276085
Remote Similarity	0.5935	NPC14339
Remote Similarity	0.5934	NPC243162
Remote Similarity	0.5933	NPC97100
Remote Similarity	0.5933	NPC473375
Remote Similarity	0.5928	NPC471197
Remote Similarity	0.5926	NPC471950

Drug Structure

NPD3227 OpenBabel08211703112D 31 34 0 0 1 0 0 0 0 0999 V2000 3.6254 2.0594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3383 3.2183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 1.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6910 2.6831 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9487 0.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6473 2.2673 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 0.5296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6808 2.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3601 3.4263 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9781 1.5241 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 1.1691 0.1229 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 0.5000 0.8660 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 4.6808 3.0296 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 4.3773 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1808 3.8956 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6808 3.0296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5468 3.5296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 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 2.0827 0.5296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 2.5873 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9612 -0.8553 0.0000 O 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 -0.7044 3.2564 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6723 -0.1522 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 10 1 0 0 0 0 4 11 2 0 0 0 0 5 9 2 0 0 0 0 5 12 1 0 0 0 0 6 10 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 9 14 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 14 2 0 0 0 0 13 18 1 0 0 0 0 14 26 1 0 0 0 0 15 18 1 0 0 0 0 15 24 2 0 0 0 0 15 27 1 0 0 0 0 16 18 1 0 0 0 0 16 26 1 0 0 0 0 16 28 2 0 0 0 0 17 24 1 0 0 0 0 17 25 2 0 0 0 0 17 29 1 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 27 30 1 0 0 0 0 29 31 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DCL000455
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	24752296
ChEBI
CAS Number

Drug Properties

Molecular Weight	423.06
ALogP	1.2853
MLogP	2.45
XLogP	4.137
HDA	6
HBD	2
Rotatable Bonds	10
TPSA	85.49
RO5 Violation	0