NPASS drugs

Drug Information

Drug ID:	NPD6341
Drug Name:	Azd3514
Molecular Formula:	C25H32F3N7O2
Canonical SMILES:	CC(=O)N1CCN(CC1)CCOc1ccc(cc1)C1CCN(CC1)C1=Nn2c(CC1)nnc2C(F)(F)F
Standard InCHI:	InChI=1S/C25H32F3N7O2/c1-18(36)33-14-12-32(13-15-33)16-17-37-21-4-2-19(3-5-21)20-8-10-34(11-9-20)23-7-6-22-29-30-24(25(26,27)28)35(22)31-23/h2-5,20H,6-17H2,1H3
Standard InCHIKey:	JMEYDSHPKCSIJC-UHFFFAOYSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD6341

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	308
0.1-0.2	1490
0.2-0.3	9362
0.3-0.4	4235
0.4-0.5	12928
0.5-0.6	2495
0.6-0.7	72
0.7-0.8	0
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
Remote Similarity	0.6771	NPC254700
Remote Similarity	0.6699	NPC280638
Remote Similarity	0.6462	NPC472923
Remote Similarity	0.6378	NPC189724
Remote Similarity	0.6378	NPC212850
Remote Similarity	0.6378	NPC83289
Remote Similarity	0.634	NPC319320
Remote Similarity	0.634	NPC287757
Remote Similarity	0.633	NPC247298
Remote Similarity	0.6318	NPC242923
Remote Similarity	0.6296	NPC9373
Remote Similarity	0.6284	NPC29650
Remote Similarity	0.6278	NPC283079
Remote Similarity	0.6263	NPC245974
Remote Similarity	0.625	NPC138365
Remote Similarity	0.6244	NPC22014
Remote Similarity	0.6238	NPC164608
Remote Similarity	0.6237	NPC476989
Remote Similarity	0.6231	NPC473502
Remote Similarity	0.623	NPC324081
Remote Similarity	0.6225	NPC475421
Remote Similarity	0.6225	NPC181905
Remote Similarity	0.62	NPC280022
Remote Similarity	0.6195	NPC308906
Remote Similarity	0.6175	NPC274732
Remote Similarity	0.6164	NPC115595
Remote Similarity	0.6161	NPC473407
Remote Similarity	0.6161	NPC473378
Remote Similarity	0.616	NPC471614
Remote Similarity	0.615	NPC467439
Remote Similarity	0.6146	NPC473491
Remote Similarity	0.6135	NPC167763
Remote Similarity	0.6135	NPC470903
Remote Similarity	0.6135	NPC470112
Remote Similarity	0.6131	NPC475998
Remote Similarity	0.6126	NPC14390
Remote Similarity	0.6126	NPC189908
Remote Similarity	0.6125	NPC228206
Remote Similarity	0.6123	NPC136924
Remote Similarity	0.6117	NPC32064
Remote Similarity	0.6108	NPC137627
Remote Similarity	0.6108	NPC474881
Remote Similarity	0.6089	NPC196091
Remote Similarity	0.608	NPC216816
Remote Similarity	0.6077	NPC315542
Remote Similarity	0.6077	NPC299806
Remote Similarity	0.6073	NPC16188
Remote Similarity	0.6068	NPC160666
Remote Similarity	0.6053	NPC266741
Remote Similarity	0.6048	NPC276120
Remote Similarity	0.6043	NPC46970
Remote Similarity	0.6043	NPC106606
Remote Similarity	0.604	NPC186617
Remote Similarity	0.6035	NPC12100
Remote Similarity	0.6031	NPC233702
Remote Similarity	0.6021	NPC81026
Remote Similarity	0.6019	NPC4910
Remote Similarity	0.6019	NPC94862
Remote Similarity	0.601	NPC473404
Remote Similarity	0.601	NPC473693
Remote Similarity	0.601	NPC471568
Remote Similarity	0.601	NPC475123
Remote Similarity	0.601	NPC475204
Remote Similarity	0.6009	NPC477526
Remote Similarity	0.6	NPC138083
Remote Similarity	0.6	NPC255253
Remote Similarity	0.6	NPC473354
Remote Similarity	0.6	NPC264176
Remote Similarity	0.6	NPC328267
Remote Similarity	0.6	NPC118419
Remote Similarity	0.6	NPC476227
Remote Similarity	0.6	NPC17305
Remote Similarity	0.5991	NPC35761
Remote Similarity	0.5991	NPC471615
Remote Similarity	0.5991	NPC477552
Remote Similarity	0.5991	NPC477550
Remote Similarity	0.599	NPC294516
Remote Similarity	0.599	NPC107938
Remote Similarity	0.599	NPC97526
Remote Similarity	0.599	NPC119652
Remote Similarity	0.5983	NPC315822
Remote Similarity	0.5983	NPC471762
Remote Similarity	0.598	NPC230611
Remote Similarity	0.598	NPC475544
Remote Similarity	0.5972	NPC149962
Remote Similarity	0.5962	NPC61332
Remote Similarity	0.5962	NPC240130
Remote Similarity	0.5957	NPC242159
Remote Similarity	0.5957	NPC313694
Remote Similarity	0.5955	NPC263835
Remote Similarity	0.5951	NPC475532
Remote Similarity	0.5945	NPC144314
Remote Similarity	0.5943	NPC329731
Remote Similarity	0.5941	NPC471771
Remote Similarity	0.5941	NPC471396
Remote Similarity	0.5941	NPC304074
Remote Similarity	0.5941	NPC290755
Remote Similarity	0.594	NPC257851
Remote Similarity	0.5938	NPC293347
Remote Similarity	0.5936	NPC477551
Remote Similarity	0.5936	NPC473450
Remote Similarity	0.5931	NPC276506
Remote Similarity	0.5931	NPC40234
Remote Similarity	0.593	NPC244336
Remote Similarity	0.5926	NPC470707
Remote Similarity	0.5926	NPC252107
Remote Similarity	0.5926	NPC220923
Remote Similarity	0.5922	NPC165285
Remote Similarity	0.5922	NPC159767
Remote Similarity	0.5922	NPC26108
Remote Similarity	0.5922	NPC155506
Remote Similarity	0.5922	NPC473402
Remote Similarity	0.5919	NPC79130
Remote Similarity	0.5919	NPC219350
Remote Similarity	0.5919	NPC194699
Remote Similarity	0.5918	NPC262166
Remote Similarity	0.5918	NPC202198
Remote Similarity	0.5917	NPC50548
Remote Similarity	0.5915	NPC237978
Remote Similarity	0.5914	NPC471953
Remote Similarity	0.5904	NPC11147
Remote Similarity	0.5902	NPC218323
Remote Similarity	0.59	NPC469243
Remote Similarity	0.5894	NPC472067
Remote Similarity	0.5894	NPC472066
Remote Similarity	0.5894	NPC472031
Remote Similarity	0.5894	NPC196243
Remote Similarity	0.5891	NPC223207
Remote Similarity	0.589	NPC123859
Remote Similarity	0.5888	NPC29531
Remote Similarity	0.5888	NPC39431
Remote Similarity	0.5888	NPC283207
Remote Similarity	0.5888	NPC64140
Remote Similarity	0.5888	NPC174122
Remote Similarity	0.5888	NPC473569
Remote Similarity	0.5882	NPC129486
Remote Similarity	0.5882	NPC295898
Remote Similarity	0.588	NPC302715
Remote Similarity	0.5876	NPC313414
Remote Similarity	0.5874	NPC306804
Remote Similarity	0.5874	NPC66573
Remote Similarity	0.5874	NPC273755
Remote Similarity	0.5874	NPC248670
Remote Similarity	0.5873	NPC99078
Remote Similarity	0.5872	NPC157931
Remote Similarity	0.5867	NPC469589
Remote Similarity	0.5866	NPC321133
Remote Similarity	0.5864	NPC242728
Remote Similarity	0.586	NPC248822
Remote Similarity	0.5859	NPC244509
Remote Similarity	0.5859	NPC473580
Remote Similarity	0.5859	NPC476268
Remote Similarity	0.5857	NPC476321
Remote Similarity	0.5854	NPC274198
Remote Similarity	0.5854	NPC198254
Remote Similarity	0.5853	NPC59827
Remote Similarity	0.5853	NPC184933
Remote Similarity	0.5847	NPC66777
Remote Similarity	0.5846	NPC296085
Remote Similarity	0.5845	NPC471165
Remote Similarity	0.5845	NPC17698
Remote Similarity	0.5845	NPC279871
Remote Similarity	0.5842	NPC225745
Remote Similarity	0.5842	NPC193528
Remote Similarity	0.5841	NPC102959
Remote Similarity	0.5841	NPC234069
Remote Similarity	0.5837	NPC45037
Remote Similarity	0.5829	NPC471526
Remote Similarity	0.5826	NPC305984
Remote Similarity	0.5825	NPC89831
Remote Similarity	0.5824	NPC211218
Remote Similarity	0.5822	NPC287208
Remote Similarity	0.5821	NPC25084
Remote Similarity	0.5821	NPC133817
Remote Similarity	0.5821	NPC476443
Remote Similarity	0.5821	NPC247639
Remote Similarity	0.582	NPC73883
Remote Similarity	0.582	NPC180647
Remote Similarity	0.582	NPC277042
Remote Similarity	0.582	NPC136330
Remote Similarity	0.582	NPC196609
Remote Similarity	0.582	NPC255817
Remote Similarity	0.582	NPC230698
Remote Similarity	0.582	NPC251454
Remote Similarity	0.582	NPC205178
Remote Similarity	0.5817	NPC50016
Remote Similarity	0.5815	NPC469442
Remote Similarity	0.5815	NPC277306
Remote Similarity	0.5814	NPC60516
Remote Similarity	0.5813	NPC63931
Remote Similarity	0.5812	NPC231572
Remote Similarity	0.5811	NPC311357
Remote Similarity	0.5811	NPC473005
Remote Similarity	0.5806	NPC314083
Remote Similarity	0.5805	NPC471651
Remote Similarity	0.5805	NPC187145
Remote Similarity	0.5804	NPC472111
Remote Similarity	0.5802	NPC294951
Remote Similarity	0.58	NPC56635
Remote Similarity	0.58	NPC471649

Drug Structure

NPD6341 OpenBabel08211709092D 37 41 0 0 1 0 0 0 0 0999 V2000 12.9904 0.5000 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 6.0622 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9282 2.0000 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 1.7321 -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 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 2.5981 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2583 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5263 3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6603 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 12.9904 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 4.3301 1.5000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 6.9282 3.0000 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 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 0.3090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0032 1.9292 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2111 0.9511 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5909 2.0032 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.9511 -1.3090 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 10.3923 3.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 12.1244 2.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 0.5000 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 13.8564 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7942 3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 19 2 0 0 0 0 3 5 2 0 0 0 0 3 19 1 0 0 0 0 4 21 2 0 0 0 0 5 21 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 10 34 1 0 0 0 0 11 34 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 33 1 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 32 1 0 0 0 0 17 37 1 0 0 0 0 18 33 1 0 0 0 0 18 36 2 0 0 0 0 19 20 1 0 0 0 0 21 37 1 0 0 0 0 22 29 2 0 0 0 0 22 35 1 0 0 0 0 23 31 2 0 0 0 0 23 34 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 24 35 1 0 0 0 0 25 26 1 0 0 0 0 25 27 1 0 0 0 0 25 28 1 0 0 0 0 29 30 1 0 0 0 0 31 35 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	519.26
ALogP	-1.1736
MLogP	2.89
XLogP	5.098
HDA	8
HBD	0
Rotatable Bonds	12
TPSA	79.09
RO5 Violation	1