NPASS drugs

Drug Information

Drug ID:	NPD7279
Drug Name:	Atopaxar
Molecular Formula:	C29H38FN3O5
Canonical SMILES:	CCOc1c(OCC)cc2c(c1F)C(=N)N(C2)CC(=O)c1cc(N2CCOCC2)c(c(c1)C(C)(C)C)OC
Standard InCHI:	InChI=1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
Standard InCHIKey:	QWKAUGRRIXBIPO-UHFFFAOYSA-N
Max Developmental Stage:	Phase 2
Max Developmental Stage Source:	ChEMBL

Structural Similarity Between NPASS Natural Products and NPD7279

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	353
0.1-0.2	1523
0.2-0.3	5723
0.3-0.4	7008
0.4-0.5	6183
0.5-0.6	8911
0.6-0.7	1148
0.7-0.8	41
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	0.7558	NPC308943
Intermediate Similarity	0.75	NPC154922
Intermediate Similarity	0.7477	NPC55470
Intermediate Similarity	0.7477	NPC222561
Intermediate Similarity	0.7419	NPC207971
Intermediate Similarity	0.7382	NPC476220
Intermediate Similarity	0.7382	NPC160113
Intermediate Similarity	0.7342	NPC113455
Intermediate Similarity	0.7306	NPC268077
Intermediate Similarity	0.7285	NPC100573
Intermediate Similarity	0.7285	NPC207873
Intermediate Similarity	0.7269	NPC193906
Intermediate Similarity	0.7269	NPC71124
Intermediate Similarity	0.7269	NPC23080
Intermediate Similarity	0.7261	NPC270515
Intermediate Similarity	0.7257	NPC476258
Intermediate Similarity	0.7257	NPC304837
Intermediate Similarity	0.725	NPC120239
Intermediate Similarity	0.7244	NPC298449
Intermediate Similarity	0.7169	NPC471489
Intermediate Similarity	0.7163	NPC254957
Intermediate Similarity	0.7156	NPC5374
Intermediate Similarity	0.7156	NPC10732
Intermediate Similarity	0.713	NPC90185
Intermediate Similarity	0.7124	NPC236668
Intermediate Similarity	0.7112	NPC231924
Intermediate Similarity	0.711	NPC17677
Intermediate Similarity	0.71	NPC210434
Intermediate Similarity	0.7093	NPC146976
Intermediate Similarity	0.7087	NPC476069
Intermediate Similarity	0.7074	NPC195120
Intermediate Similarity	0.7074	NPC87560
Intermediate Similarity	0.7072	NPC473422
Intermediate Similarity	0.7064	NPC24019
Intermediate Similarity	0.7048	NPC268223
Intermediate Similarity	0.7046	NPC22481
Intermediate Similarity	0.7031	NPC195636
Intermediate Similarity	0.7026	NPC251071
Intermediate Similarity	0.7009	NPC285254
Intermediate Similarity	0.7004	NPC470481
Intermediate Similarity	0.7004	NPC470482
Remote Similarity	0.6992	NPC278525
Remote Similarity	0.6987	NPC108342
Remote Similarity	0.6984	NPC132385
Remote Similarity	0.6976	NPC153631
Remote Similarity	0.6975	NPC329631
Remote Similarity	0.6971	NPC41501
Remote Similarity	0.6967	NPC85613
Remote Similarity	0.6967	NPC5167
Remote Similarity	0.6959	NPC79213
Remote Similarity	0.6958	NPC189903
Remote Similarity	0.6958	NPC182907
Remote Similarity	0.6952	NPC285941
Remote Similarity	0.694	NPC118154
Remote Similarity	0.694	NPC157983
Remote Similarity	0.6936	NPC476436
Remote Similarity	0.6934	NPC190461
Remote Similarity	0.6933	NPC478075
Remote Similarity	0.6907	NPC13249
Remote Similarity	0.6905	NPC303581
Remote Similarity	0.6905	NPC67978
Remote Similarity	0.6891	NPC474688
Remote Similarity	0.6889	NPC261388
Remote Similarity	0.6883	NPC313327
Remote Similarity	0.6875	NPC90875
Remote Similarity	0.6872	NPC475844
Remote Similarity	0.6872	NPC475133
Remote Similarity	0.6869	NPC179704
Remote Similarity	0.6866	NPC312531
Remote Similarity	0.6864	NPC470018
Remote Similarity	0.6863	NPC470042
Remote Similarity	0.6862	NPC233334
Remote Similarity	0.6862	NPC49547
Remote Similarity	0.686	NPC166722
Remote Similarity	0.6856	NPC116178
Remote Similarity	0.6854	NPC121400
Remote Similarity	0.6853	NPC182853
Remote Similarity	0.6853	NPC134702
Remote Similarity	0.6852	NPC214629
Remote Similarity	0.6849	NPC78284
Remote Similarity	0.6842	NPC284842
Remote Similarity	0.684	NPC308267
Remote Similarity	0.6838	NPC118189
Remote Similarity	0.6838	NPC7560
Remote Similarity	0.6837	NPC249405
Remote Similarity	0.6835	NPC74575
Remote Similarity	0.6826	NPC217903
Remote Similarity	0.6826	NPC30749
Remote Similarity	0.6826	NPC321166
Remote Similarity	0.6822	NPC19175
Remote Similarity	0.6822	NPC27887
Remote Similarity	0.6811	NPC209981
Remote Similarity	0.681	NPC86469
Remote Similarity	0.6808	NPC283810
Remote Similarity	0.6808	NPC287588
Remote Similarity	0.6806	NPC116007
Remote Similarity	0.6804	NPC196231
Remote Similarity	0.6803	NPC210296
Remote Similarity	0.6797	NPC148391
Remote Similarity	0.6792	NPC476429
Remote Similarity	0.6789	NPC124313
Remote Similarity	0.6784	NPC198160
Remote Similarity	0.6783	NPC38237
Remote Similarity	0.6783	NPC159815
Remote Similarity	0.6776	NPC207283
Remote Similarity	0.6776	NPC84164
Remote Similarity	0.6773	NPC302001
Remote Similarity	0.677	NPC475147
Remote Similarity	0.6769	NPC25961
Remote Similarity	0.6766	NPC76478
Remote Similarity	0.6765	NPC470480
Remote Similarity	0.6753	NPC114468
Remote Similarity	0.6746	NPC318068
Remote Similarity	0.6745	NPC227683
Remote Similarity	0.6744	NPC149285
Remote Similarity	0.6743	NPC320088
Remote Similarity	0.6741	NPC25897
Remote Similarity	0.674	NPC246140
Remote Similarity	0.674	NPC195787
Remote Similarity	0.6739	NPC471532
Remote Similarity	0.6735	NPC119134
Remote Similarity	0.6731	NPC24954
Remote Similarity	0.6728	NPC276674
Remote Similarity	0.6728	NPC33902
Remote Similarity	0.6727	NPC63152
Remote Similarity	0.6726	NPC124302
Remote Similarity	0.6726	NPC46744
Remote Similarity	0.6726	NPC70290
Remote Similarity	0.6726	NPC14622
Remote Similarity	0.6726	NPC473460
Remote Similarity	0.6726	NPC100863
Remote Similarity	0.6726	NPC215098
Remote Similarity	0.6726	NPC73020
Remote Similarity	0.6724	NPC2905
Remote Similarity	0.6723	NPC225279
Remote Similarity	0.672	NPC137353
Remote Similarity	0.6716	NPC58661
Remote Similarity	0.6715	NPC118804
Remote Similarity	0.6713	NPC115906
Remote Similarity	0.6712	NPC174783
Remote Similarity	0.6711	NPC212123
Remote Similarity	0.6711	NPC16249
Remote Similarity	0.671	NPC305542
Remote Similarity	0.6698	NPC472163
Remote Similarity	0.6697	NPC21425
Remote Similarity	0.6696	NPC269449
Remote Similarity	0.6696	NPC207239
Remote Similarity	0.6695	NPC128476
Remote Similarity	0.6695	NPC234772
Remote Similarity	0.6693	NPC129897
Remote Similarity	0.6682	NPC471604
Remote Similarity	0.6682	NPC66909
Remote Similarity	0.668	NPC142385
Remote Similarity	0.668	NPC15406
Remote Similarity	0.6667	NPC39103
Remote Similarity	0.6667	NPC191489
Remote Similarity	0.6667	NPC120671
Remote Similarity	0.6667	NPC72788
Remote Similarity	0.6667	NPC253675
Remote Similarity	0.6667	NPC74216
Remote Similarity	0.6667	NPC250960
Remote Similarity	0.6667	NPC119669
Remote Similarity	0.6667	NPC226652
Remote Similarity	0.6667	NPC71539
Remote Similarity	0.6667	NPC144452
Remote Similarity	0.6667	NPC314100
Remote Similarity	0.6667	NPC295479
Remote Similarity	0.6667	NPC208898
Remote Similarity	0.6667	NPC2770
Remote Similarity	0.6667	NPC220241
Remote Similarity	0.6653	NPC208522
Remote Similarity	0.6653	NPC266994
Remote Similarity	0.6653	NPC10653
Remote Similarity	0.6653	NPC318525
Remote Similarity	0.6653	NPC183537
Remote Similarity	0.6653	NPC139373
Remote Similarity	0.6652	NPC234933
Remote Similarity	0.6652	NPC112937
Remote Similarity	0.6651	NPC222524
Remote Similarity	0.6651	NPC73280
Remote Similarity	0.6651	NPC83511
Remote Similarity	0.6651	NPC35680
Remote Similarity	0.664	NPC469722
Remote Similarity	0.664	NPC72905
Remote Similarity	0.664	NPC303374
Remote Similarity	0.664	NPC469451
Remote Similarity	0.6639	NPC94842
Remote Similarity	0.6639	NPC223242
Remote Similarity	0.6637	NPC477258
Remote Similarity	0.6637	NPC470023
Remote Similarity	0.6637	NPC311781
Remote Similarity	0.6636	NPC141440
Remote Similarity	0.6636	NPC474904
Remote Similarity	0.6625	NPC257851
Remote Similarity	0.6624	NPC280799
Remote Similarity	0.6624	NPC329830
Remote Similarity	0.6623	NPC470020
Remote Similarity	0.6622	NPC317727
Remote Similarity	0.6622	NPC212163
Remote Similarity	0.6619	NPC476569

Drug Structure

NPD7279 OpenBabel08211711362D 39 42 0 0 0 0 0 0 0 0999 V2000 -4.5827 -3.8005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5827 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5000 -3.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.8660 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 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -2.9345 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -4.0000 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 4.3301 -4.5000 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 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1045 -0.9945 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 1.7321 -1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0827 -1.2024 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 2.5981 -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 -2.5827 -2.0685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5827 -0.3364 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -1.2024 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9135 0.4067 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 -3.0827 0.5296 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1215 1.3849 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -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 2.5981 0.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 -4.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0827 -2.9345 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0827 -1.2024 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0725 1.6939 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 3 29 1 0 0 0 0 4 29 1 0 0 0 0 5 29 1 0 0 0 0 6 35 1 0 0 0 0 7 37 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 36 1 0 0 0 0 12 36 1 0 0 0 0 13 18 2 0 0 0 0 13 20 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 19 2 0 0 0 0 15 23 1 0 0 0 0 16 19 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 26 2 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 32 1 0 0 0 0 22 34 2 0 0 0 0 23 27 2 0 0 0 0 23 37 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 30 1 0 0 0 0 26 35 1 0 0 0 0 27 38 1 0 0 0 0 28 31 2 0 0 0 0 28 33 1 0 0 0 0 31 39 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNCL001872
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	10459564
ChEBI
CAS Number

Drug Properties

Molecular Weight	527.28
ALogP	1.3562
MLogP	3.66
XLogP	4.88
HDA	5
HBD	1
Rotatable Bonds	17
TPSA	84.32
RO5 Violation	0