NPASS drugs

Drug Information

Drug ID:	NPD3238
Drug Name:	UR-8328
Molecular Formula:	C19H14F5NO2
Canonical SMILES:	O=C1c2ccc(cc2C(=CC1(C)C)c1ccccn1=O)C(C(F)(F)F)(F)F
Standard InCHI:	InChI=1S/C19H14F5NO2/c1-17(2)10-14(15-5-3-4-8-25(15)27)13-9-11(6-7-12(13)16(17)26)18(20,21)19(22,23)24/h3-10H,1-2H3
Standard InCHIKey:	OQXOSPSIJZPLHT-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3238

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	382
0.1-0.2	2489
0.2-0.3	10262
0.3-0.4	12680
0.4-0.5	2712
0.5-0.6	1497
0.6-0.7	808
0.7-0.8	57
0.8-0.85	3
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	0.8393	NPC70949
Intermediate Similarity	0.8144	NPC80681
Intermediate Similarity	0.8	NPC265100
Intermediate Similarity	0.7952	NPC70406
Intermediate Similarity	0.7784	NPC139763
Intermediate Similarity	0.7709	NPC477042
Intermediate Similarity	0.7697	NPC157583
Intermediate Similarity	0.7697	NPC237188
Intermediate Similarity	0.7692	NPC251391
Intermediate Similarity	0.7679	NPC313889
Intermediate Similarity	0.7545	NPC467188
Intermediate Similarity	0.7529	NPC242116
Intermediate Similarity	0.7515	NPC123906
Intermediate Similarity	0.7514	NPC471997
Intermediate Similarity	0.7456	NPC105811
Intermediate Similarity	0.7443	NPC71132
Intermediate Similarity	0.7427	NPC470679
Intermediate Similarity	0.7427	NPC217021
Intermediate Similarity	0.7418	NPC73994
Intermediate Similarity	0.7368	NPC473878
Intermediate Similarity	0.7341	NPC209362
Intermediate Similarity	0.7326	NPC255909
Intermediate Similarity	0.7302	NPC216550
Intermediate Similarity	0.7293	NPC469529
Intermediate Similarity	0.7234	NPC103119
Intermediate Similarity	0.7211	NPC47190
Intermediate Similarity	0.7207	NPC114637
Intermediate Similarity	0.7182	NPC262338
Intermediate Similarity	0.7175	NPC470680
Intermediate Similarity	0.7175	NPC100104
Intermediate Similarity	0.7151	NPC477974
Intermediate Similarity	0.7151	NPC100726
Intermediate Similarity	0.7143	NPC229055
Intermediate Similarity	0.7143	NPC477976
Intermediate Similarity	0.7143	NPC106757
Intermediate Similarity	0.7127	NPC32534
Intermediate Similarity	0.712	NPC284775
Intermediate Similarity	0.712	NPC83774
Intermediate Similarity	0.7119	NPC474492
Intermediate Similarity	0.7113	NPC477044
Intermediate Similarity	0.7113	NPC477041
Intermediate Similarity	0.7112	NPC477003
Intermediate Similarity	0.7104	NPC293216
Intermediate Similarity	0.7102	NPC74357
Intermediate Similarity	0.7098	NPC128244
Intermediate Similarity	0.7097	NPC191415
Intermediate Similarity	0.7083	NPC169433
Intermediate Similarity	0.7081	NPC248462
Intermediate Similarity	0.7071	NPC88115
Intermediate Similarity	0.7062	NPC167710
Intermediate Similarity	0.7062	NPC213914
Intermediate Similarity	0.7047	NPC157828
Intermediate Similarity	0.7047	NPC195239
Intermediate Similarity	0.7043	NPC61011
Intermediate Similarity	0.703	NPC256893
Intermediate Similarity	0.7026	NPC34837
Intermediate Similarity	0.7021	NPC467063
Intermediate Similarity	0.7017	NPC56233
Intermediate Similarity	0.7017	NPC41717
Intermediate Similarity	0.701	NPC11445
Remote Similarity	0.699	NPC477045
Remote Similarity	0.6989	NPC138842
Remote Similarity	0.698	NPC470020
Remote Similarity	0.6979	NPC476460
Remote Similarity	0.6971	NPC471655
Remote Similarity	0.6968	NPC159125
Remote Similarity	0.6962	NPC143603
Remote Similarity	0.6962	NPC91958
Remote Similarity	0.6961	NPC42372
Remote Similarity	0.6961	NPC115232
Remote Similarity	0.6952	NPC182940
Remote Similarity	0.6952	NPC79777
Remote Similarity	0.6951	NPC313823
Remote Similarity	0.6951	NPC471589
Remote Similarity	0.6947	NPC118084
Remote Similarity	0.6935	NPC317701
Remote Similarity	0.6932	NPC472260
Remote Similarity	0.6931	NPC46895
Remote Similarity	0.6931	NPC207851
Remote Similarity	0.6923	NPC314102
Remote Similarity	0.6923	NPC251722
Remote Similarity	0.6923	NPC65408
Remote Similarity	0.6915	NPC470677
Remote Similarity	0.691	NPC51054
Remote Similarity	0.6907	NPC326422
Remote Similarity	0.6907	NPC304203
Remote Similarity	0.6906	NPC478182
Remote Similarity	0.69	NPC477043
Remote Similarity	0.6898	NPC213468
Remote Similarity	0.6895	NPC282103
Remote Similarity	0.6893	NPC200743
Remote Similarity	0.6884	NPC328318
Remote Similarity	0.6884	NPC328596
Remote Similarity	0.6872	NPC135950
Remote Similarity	0.6869	NPC252338
Remote Similarity	0.6862	NPC234403
Remote Similarity	0.6852	NPC290094
Remote Similarity	0.6852	NPC46358
Remote Similarity	0.6851	NPC478185
Remote Similarity	0.6851	NPC194881
Remote Similarity	0.6851	NPC214106
Remote Similarity	0.6839	NPC268966
Remote Similarity	0.6833	NPC293487
Remote Similarity	0.6821	NPC103230
Remote Similarity	0.682	NPC470017
Remote Similarity	0.6818	NPC123395
Remote Similarity	0.6818	NPC81535
Remote Similarity	0.6816	NPC327592
Remote Similarity	0.6813	NPC21174
Remote Similarity	0.6813	NPC271797
Remote Similarity	0.6811	NPC249614
Remote Similarity	0.6804	NPC114974
Remote Similarity	0.6802	NPC106824
Remote Similarity	0.6802	NPC227582
Remote Similarity	0.68	NPC260900
Remote Similarity	0.6796	NPC215584
Remote Similarity	0.6796	NPC44773
Remote Similarity	0.6789	NPC102755
Remote Similarity	0.6784	NPC470279
Remote Similarity	0.6782	NPC317373
Remote Similarity	0.6782	NPC472065
Remote Similarity	0.6782	NPC472064
Remote Similarity	0.6778	NPC76982
Remote Similarity	0.6778	NPC286427
Remote Similarity	0.6766	NPC98715
Remote Similarity	0.6766	NPC282398
Remote Similarity	0.6753	NPC324091
Remote Similarity	0.6747	NPC89490
Remote Similarity	0.6744	NPC32002
Remote Similarity	0.6744	NPC316811
Remote Similarity	0.6744	NPC315348
Remote Similarity	0.6739	NPC478183
Remote Similarity	0.6736	NPC474259
Remote Similarity	0.6736	NPC206186
Remote Similarity	0.6736	NPC477415
Remote Similarity	0.6736	NPC23476
Remote Similarity	0.6734	NPC103361
Remote Similarity	0.6734	NPC74413
Remote Similarity	0.6734	NPC284338
Remote Similarity	0.6727	NPC169625
Remote Similarity	0.6727	NPC202957
Remote Similarity	0.6723	NPC102664
Remote Similarity	0.6721	NPC274981
Remote Similarity	0.672	NPC55772
Remote Similarity	0.6719	NPC133003
Remote Similarity	0.6718	NPC473763
Remote Similarity	0.6718	NPC117244
Remote Similarity	0.6716	NPC472062
Remote Similarity	0.6716	NPC472069
Remote Similarity	0.6716	NPC472063
Remote Similarity	0.6707	NPC475105
Remote Similarity	0.6707	NPC329896
Remote Similarity	0.6707	NPC475090
Remote Similarity	0.6702	NPC151635
Remote Similarity	0.6702	NPC84347
Remote Similarity	0.6702	NPC470205
Remote Similarity	0.6701	NPC146724
Remote Similarity	0.6698	NPC477788
Remote Similarity	0.6687	NPC240136
Remote Similarity	0.6687	NPC297486
Remote Similarity	0.6687	NPC471402
Remote Similarity	0.6685	NPC236711
Remote Similarity	0.6685	NPC477975
Remote Similarity	0.6685	NPC129721
Remote Similarity	0.6684	NPC272458
Remote Similarity	0.6683	NPC474916
Remote Similarity	0.6682	NPC470018
Remote Similarity	0.6667	NPC154339
Remote Similarity	0.6667	NPC64436
Remote Similarity	0.6667	NPC116961
Remote Similarity	0.6667	NPC225821
Remote Similarity	0.6667	NPC300183
Remote Similarity	0.6667	NPC470111
Remote Similarity	0.6667	NPC469489
Remote Similarity	0.6667	NPC46225
Remote Similarity	0.6667	NPC258480
Remote Similarity	0.6667	NPC109922
Remote Similarity	0.6667	NPC83111
Remote Similarity	0.6667	NPC234987
Remote Similarity	0.6667	NPC475874
Remote Similarity	0.665	NPC477004
Remote Similarity	0.665	NPC267343
Remote Similarity	0.665	NPC237414
Remote Similarity	0.6648	NPC56765
Remote Similarity	0.6648	NPC41257
Remote Similarity	0.6648	NPC470233
Remote Similarity	0.6648	NPC86288
Remote Similarity	0.6636	NPC470022
Remote Similarity	0.6635	NPC236668
Remote Similarity	0.6634	NPC57398
Remote Similarity	0.6634	NPC258062
Remote Similarity	0.6634	NPC127677
Remote Similarity	0.6633	NPC78767
Remote Similarity	0.6633	NPC90229
Remote Similarity	0.6633	NPC473814
Remote Similarity	0.6632	NPC164340
Remote Similarity	0.6632	NPC12649
Remote Similarity	0.6631	NPC6982
Remote Similarity	0.663	NPC90723
Remote Similarity	0.663	NPC478184

Drug Structure

NPD3238 OpenBabel08211703112D 27 29 0 0 0 0 0 0 0 0999 V2000 -0.7071 0.7071 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9239 0.3827 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 -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 -1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 0.0000 -3.0000 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 -3.5000 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 0.0000 -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 -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 0.0000 -0.0000 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 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -5.3660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1340 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2321 -5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2321 -5.8660 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -4.5000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 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 0.8660 -3.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 5 15 2 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 25 2 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 17 1 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 16 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 26 2 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 25 27 2 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB010787
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.09
ALogP	2.489
MLogP	2.67
XLogP	5.686
HDA	1
HBD	0
Rotatable Bonds	10
TPSA	42.53
RO5 Violation	1