NPASS drugs

Drug Information

Drug ID:	NPD3296
Drug Name:	MR-1817
Molecular Formula:	C19H17NO4
Canonical SMILES:	OC(=Nc1ccc2c(c1)OCCO2)/C=C/1CCOc2c1cccc2
Standard InCHI:	InChI=1S/C19H17NO4/c21-19(11-13-7-8-22-16-4-2-1-3-15(13)16)20-14-5-6-17-18(12-14)24-10-9-23-17/h1-6,11-12H,7-10H2,(H,20,21)/b13-11+
Standard InCHIKey:	LLFJKZJCQOPSPT-ACCUITESSA-N
Max Developmental Stage:	Phase 1
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3296

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	242
0.1-0.2	1318
0.2-0.3	6958
0.3-0.4	5785
0.4-0.5	5010
0.5-0.6	9420
0.6-0.7	2076
0.7-0.8	81
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	0.7892	NPC310894
Intermediate Similarity	0.7647	NPC168153
Intermediate Similarity	0.7531	NPC184161
Intermediate Similarity	0.753	NPC72291
Intermediate Similarity	0.75	NPC10730
Intermediate Similarity	0.75	NPC10875
Intermediate Similarity	0.7396	NPC19555
Intermediate Similarity	0.7365	NPC235628
Intermediate Similarity	0.7351	NPC301713
Intermediate Similarity	0.7318	NPC477186
Intermediate Similarity	0.7317	NPC219383
Intermediate Similarity	0.7305	NPC291359
Intermediate Similarity	0.7273	NPC260118
Intermediate Similarity	0.7262	NPC306366
Intermediate Similarity	0.7235	NPC204179
Intermediate Similarity	0.7233	NPC314113
Intermediate Similarity	0.7232	NPC215747
Intermediate Similarity	0.7232	NPC192939
Intermediate Similarity	0.723	NPC263835
Intermediate Similarity	0.7226	NPC214869
Intermediate Similarity	0.7222	NPC264782
Intermediate Similarity	0.7216	NPC265383
Intermediate Similarity	0.7195	NPC470935
Intermediate Similarity	0.7195	NPC471032
Intermediate Similarity	0.7181	NPC473460
Intermediate Similarity	0.7181	NPC159101
Intermediate Similarity	0.7151	NPC28425
Intermediate Similarity	0.7143	NPC127674
Intermediate Similarity	0.7143	NPC276588
Intermediate Similarity	0.7143	NPC54379
Intermediate Similarity	0.7143	NPC193949
Intermediate Similarity	0.7143	NPC172765
Intermediate Similarity	0.7143	NPC469817
Intermediate Similarity	0.7143	NPC278799
Intermediate Similarity	0.7143	NPC5238
Intermediate Similarity	0.7143	NPC204828
Intermediate Similarity	0.7143	NPC2413
Intermediate Similarity	0.7143	NPC207757
Intermediate Similarity	0.7143	NPC110416
Intermediate Similarity	0.7143	NPC295691
Intermediate Similarity	0.7143	NPC249797
Intermediate Similarity	0.7143	NPC39701
Intermediate Similarity	0.7143	NPC189266
Intermediate Similarity	0.7143	NPC184026
Intermediate Similarity	0.7135	NPC311936
Intermediate Similarity	0.7134	NPC277857
Intermediate Similarity	0.7134	NPC210437
Intermediate Similarity	0.7134	NPC16107
Intermediate Similarity	0.7134	NPC51957
Intermediate Similarity	0.7134	NPC106295
Intermediate Similarity	0.7134	NPC476144
Intermediate Similarity	0.7134	NPC115144
Intermediate Similarity	0.7115	NPC130595
Intermediate Similarity	0.7115	NPC93882
Intermediate Similarity	0.711	NPC257354
Intermediate Similarity	0.7097	NPC35961
Intermediate Similarity	0.7097	NPC195749
Intermediate Similarity	0.7097	NPC52029
Intermediate Similarity	0.7095	NPC119579
Intermediate Similarity	0.7091	NPC7467
Intermediate Similarity	0.7072	NPC219170
Intermediate Similarity	0.7072	NPC469830
Intermediate Similarity	0.7072	NPC180253
Intermediate Similarity	0.707	NPC313737
Intermediate Similarity	0.707	NPC6854
Intermediate Similarity	0.707	NPC285078
Intermediate Similarity	0.7056	NPC276060
Intermediate Similarity	0.7051	NPC114102
Intermediate Similarity	0.7047	NPC256369
Intermediate Similarity	0.7039	NPC315632
Intermediate Similarity	0.7032	NPC155838
Intermediate Similarity	0.703	NPC476151
Intermediate Similarity	0.7025	NPC218530
Intermediate Similarity	0.7018	NPC57105
Intermediate Similarity	0.7018	NPC329837
Intermediate Similarity	0.7006	NPC283152
Intermediate Similarity	0.7	NPC41473
Intermediate Similarity	0.7	NPC312770
Intermediate Similarity	0.7	NPC14600
Intermediate Similarity	0.7	NPC204848
Intermediate Similarity	0.7	NPC160607
Remote Similarity	0.6995	NPC471561
Remote Similarity	0.6995	NPC168250
Remote Similarity	0.6995	NPC112676
Remote Similarity	0.6995	NPC296742
Remote Similarity	0.6978	NPC69213
Remote Similarity	0.6974	NPC471314
Remote Similarity	0.6974	NPC471315
Remote Similarity	0.6968	NPC153990
Remote Similarity	0.6968	NPC251571
Remote Similarity	0.6959	NPC231862
Remote Similarity	0.6957	NPC299583
Remote Similarity	0.6946	NPC477565
Remote Similarity	0.6946	NPC103379
Remote Similarity	0.6943	NPC308885
Remote Similarity	0.6943	NPC255550
Remote Similarity	0.6941	NPC93593
Remote Similarity	0.694	NPC224293
Remote Similarity	0.694	NPC22928
Remote Similarity	0.6937	NPC166667
Remote Similarity	0.6932	NPC225381
Remote Similarity	0.6923	NPC276674
Remote Similarity	0.6923	NPC33902
Remote Similarity	0.6923	NPC275027
Remote Similarity	0.6914	NPC477837
Remote Similarity	0.6914	NPC477838
Remote Similarity	0.691	NPC477187
Remote Similarity	0.691	NPC9475
Remote Similarity	0.691	NPC285941
Remote Similarity	0.6909	NPC185838
Remote Similarity	0.6905	NPC192768
Remote Similarity	0.6905	NPC97221
Remote Similarity	0.6905	NPC151895
Remote Similarity	0.6905	NPC88249
Remote Similarity	0.6905	NPC220858
Remote Similarity	0.6897	NPC314861
Remote Similarity	0.6893	NPC312872
Remote Similarity	0.689	NPC476567
Remote Similarity	0.689	NPC128019
Remote Similarity	0.689	NPC136860
Remote Similarity	0.6888	NPC202605
Remote Similarity	0.6888	NPC112206
Remote Similarity	0.6886	NPC135538
Remote Similarity	0.6886	NPC147390
Remote Similarity	0.6886	NPC246587
Remote Similarity	0.6886	NPC24233
Remote Similarity	0.6886	NPC428
Remote Similarity	0.6886	NPC476571
Remote Similarity	0.6885	NPC66083
Remote Similarity	0.6875	NPC476581
Remote Similarity	0.6875	NPC16452
Remote Similarity	0.6875	NPC36229
Remote Similarity	0.6875	NPC473422
Remote Similarity	0.6872	NPC274002
Remote Similarity	0.6872	NPC126515
Remote Similarity	0.6872	NPC472331
Remote Similarity	0.6871	NPC188163
Remote Similarity	0.6871	NPC328750
Remote Similarity	0.6871	NPC474915
Remote Similarity	0.6871	NPC213206
Remote Similarity	0.6868	NPC313886
Remote Similarity	0.6865	NPC28510
Remote Similarity	0.6864	NPC476568
Remote Similarity	0.6859	NPC186898
Remote Similarity	0.6857	NPC238530
Remote Similarity	0.6857	NPC232514
Remote Similarity	0.6857	NPC276944
Remote Similarity	0.6851	NPC469831
Remote Similarity	0.685	NPC108826
Remote Similarity	0.6848	NPC320088
Remote Similarity	0.6845	NPC85381
Remote Similarity	0.6845	NPC182119
Remote Similarity	0.6842	NPC127178
Remote Similarity	0.6842	NPC138487
Remote Similarity	0.6842	NPC216459
Remote Similarity	0.6842	NPC41178
Remote Similarity	0.6836	NPC204908
Remote Similarity	0.6836	NPC66573
Remote Similarity	0.6836	NPC83198
Remote Similarity	0.6835	NPC313466
Remote Similarity	0.6826	NPC191376
Remote Similarity	0.6826	NPC321505
Remote Similarity	0.6826	NPC179825
Remote Similarity	0.6821	NPC216816
Remote Similarity	0.6821	NPC43275
Remote Similarity	0.6818	NPC264850
Remote Similarity	0.6818	NPC256012
Remote Similarity	0.6818	NPC268503
Remote Similarity	0.6818	NPC42549
Remote Similarity	0.6818	NPC211218
Remote Similarity	0.6818	NPC250846
Remote Similarity	0.6818	NPC317272
Remote Similarity	0.6818	NPC477888
Remote Similarity	0.6818	NPC13916
Remote Similarity	0.6818	NPC240841
Remote Similarity	0.681	NPC314682
Remote Similarity	0.6802	NPC146288
Remote Similarity	0.6802	NPC247639
Remote Similarity	0.6802	NPC234392
Remote Similarity	0.6802	NPC31311
Remote Similarity	0.6802	NPC25084
Remote Similarity	0.6796	NPC190461
Remote Similarity	0.6793	NPC249996
Remote Similarity	0.6792	NPC471953
Remote Similarity	0.6784	NPC315257
Remote Similarity	0.6784	NPC2295
Remote Similarity	0.6784	NPC477564
Remote Similarity	0.6781	NPC9336
Remote Similarity	0.678	NPC258773
Remote Similarity	0.6779	NPC303370
Remote Similarity	0.6776	NPC53596
Remote Similarity	0.6776	NPC471308
Remote Similarity	0.6776	NPC289330
Remote Similarity	0.6776	NPC160120
Remote Similarity	0.6776	NPC17388
Remote Similarity	0.6774	NPC95733
Remote Similarity	0.6774	NPC62101
Remote Similarity	0.6774	NPC325013
Remote Similarity	0.6772	NPC234318
Remote Similarity	0.6772	NPC470706

Drug Structure

NPD3296 OpenBabel08211703112D 25 28 0 0 0 0 0 0 0 0999 V2000 -2.5981 1.5000 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 -2.5981 0.5000 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 0.0000 -3.0000 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 -4.3301 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -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 0.8660 0.5000 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 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -1.0000 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 -3.4641 -0.0000 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 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 -2.5981 -2.5000 0.0000 C 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 -3.4641 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -4.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 6 2 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 22 1 0 0 0 0 9 10 1 0 0 0 0 9 23 1 0 0 0 0 10 24 1 0 0 0 0 11 13 2 0 0 0 0 11 19 1 0 0 0 0 12 14 2 0 0 0 0 12 18 1 0 0 0 0 13 15 1 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 16 22 1 0 0 0 0 17 18 2 0 0 0 0 17 23 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 3 0 0 0 19 21 1 0 0 0 0 21 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016738
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	323.12
ALogP	-0.088
MLogP	3
XLogP	3.487
HDA	2
HBD	1
Rotatable Bonds	3
TPSA	60.28
RO5 Violation	0