NPASS drugs

Drug Information

Drug ID:	NPD3946
Drug Name:
Molecular Formula:	C20H22N2O4
Canonical SMILES:	O=C(C(c1ccc2c(c1)Cc1c(O2)nc(cc1)C)C)OCC(=O)N(C)C
Standard InCHI:	InChI=1S/C20H22N2O4/c1-12-5-6-15-10-16-9-14(7-8-17(16)26-19(15)21-12)13(2)20(24)25-11-18(23)22(3)4/h5-9,13H,10-11H2,1-4H3
Standard InCHIKey:	ZAKRMJAETCUYKK-UHFFFAOYSA-N
Max Developmental Stage:	Clinical (unspecified phase)
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD3946

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	278
0.1-0.2	1355
0.2-0.3	5886
0.3-0.4	6617
0.4-0.5	8314
0.5-0.6	6863
0.6-0.7	1398
0.7-0.8	179
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	0.774	NPC472098
Intermediate Similarity	0.7714	NPC152768
Intermediate Similarity	0.7714	NPC148183
Intermediate Similarity	0.7656	NPC264176
Intermediate Similarity	0.7642	NPC473041
Intermediate Similarity	0.7641	NPC320394
Intermediate Similarity	0.757	NPC128115
Intermediate Similarity	0.7569	NPC311906
Intermediate Similarity	0.7512	NPC305984
Intermediate Similarity	0.7512	NPC21638
Intermediate Similarity	0.7512	NPC473449
Intermediate Similarity	0.7489	NPC184680
Intermediate Similarity	0.7488	NPC472099
Intermediate Similarity	0.7477	NPC96321
Intermediate Similarity	0.7455	NPC470785
Intermediate Similarity	0.744	NPC317572
Intermediate Similarity	0.7432	NPC473105
Intermediate Similarity	0.7427	NPC470586
Intermediate Similarity	0.7423	NPC84347
Intermediate Similarity	0.7393	NPC471304
Intermediate Similarity	0.7393	NPC470020
Intermediate Similarity	0.7379	NPC11017
Intermediate Similarity	0.7378	NPC474183
Intermediate Similarity	0.7378	NPC470784
Intermediate Similarity	0.7327	NPC469390
Intermediate Similarity	0.7315	NPC303658
Intermediate Similarity	0.7315	NPC314270
Intermediate Similarity	0.7313	NPC183805
Intermediate Similarity	0.7299	NPC470931
Intermediate Similarity	0.7294	NPC280799
Intermediate Similarity	0.7294	NPC198503
Intermediate Similarity	0.7293	NPC81939
Intermediate Similarity	0.7291	NPC133140
Intermediate Similarity	0.7291	NPC280964
Intermediate Similarity	0.7291	NPC141915
Intermediate Similarity	0.7291	NPC195268
Intermediate Similarity	0.7291	NPC114335
Intermediate Similarity	0.729	NPC236668
Intermediate Similarity	0.7282	NPC72211
Intermediate Similarity	0.7277	NPC329631
Intermediate Similarity	0.7269	NPC475816
Intermediate Similarity	0.7269	NPC169402
Intermediate Similarity	0.7265	NPC476999
Intermediate Similarity	0.7265	NPC474688
Intermediate Similarity	0.7261	NPC475666
Intermediate Similarity	0.7256	NPC146976
Intermediate Similarity	0.7251	NPC4687
Intermediate Similarity	0.7238	NPC476581
Intermediate Similarity	0.7238	NPC36229
Intermediate Similarity	0.7238	NPC137929
Intermediate Similarity	0.7238	NPC164374
Intermediate Similarity	0.7238	NPC16452
Intermediate Similarity	0.7232	NPC474192
Intermediate Similarity	0.7232	NPC475720
Intermediate Similarity	0.723	NPC290689
Intermediate Similarity	0.7225	NPC295898
Intermediate Similarity	0.7217	NPC475910
Intermediate Similarity	0.7214	NPC194040
Intermediate Similarity	0.7212	NPC329747
Intermediate Similarity	0.721	NPC133609
Intermediate Similarity	0.7208	NPC283152
Intermediate Similarity	0.72	NPC323752
Intermediate Similarity	0.72	NPC323198
Intermediate Similarity	0.7194	NPC312872
Intermediate Similarity	0.7184	NPC70259
Intermediate Similarity	0.7183	NPC469589
Intermediate Similarity	0.7182	NPC144452
Intermediate Similarity	0.7182	NPC210434
Intermediate Similarity	0.7181	NPC477589
Intermediate Similarity	0.7181	NPC26872
Intermediate Similarity	0.7181	NPC477587
Intermediate Similarity	0.7176	NPC116238
Intermediate Similarity	0.7175	NPC194740
Intermediate Similarity	0.7171	NPC475190
Intermediate Similarity	0.7169	NPC469439
Intermediate Similarity	0.7163	NPC123395
Intermediate Similarity	0.7163	NPC4071
Intermediate Similarity	0.7163	NPC476582
Intermediate Similarity	0.7163	NPC476578
Intermediate Similarity	0.7162	NPC470018
Intermediate Similarity	0.7158	NPC26850
Intermediate Similarity	0.7156	NPC49547
Intermediate Similarity	0.715	NPC269367
Intermediate Similarity	0.7143	NPC330009
Intermediate Similarity	0.7143	NPC24019
Intermediate Similarity	0.7143	NPC191310
Intermediate Similarity	0.7136	NPC43787
Intermediate Similarity	0.7136	NPC205934
Intermediate Similarity	0.7135	NPC177404
Intermediate Similarity	0.713	NPC39500
Intermediate Similarity	0.713	NPC74575
Intermediate Similarity	0.7129	NPC329793
Intermediate Similarity	0.7129	NPC61350
Intermediate Similarity	0.7123	NPC277350
Intermediate Similarity	0.7123	NPC298436
Intermediate Similarity	0.7123	NPC472111
Intermediate Similarity	0.7123	NPC300156
Intermediate Similarity	0.7118	NPC477590
Intermediate Similarity	0.7118	NPC477588
Intermediate Similarity	0.7118	NPC477586
Intermediate Similarity	0.7118	NPC477585
Intermediate Similarity	0.7116	NPC87413
Intermediate Similarity	0.7109	NPC162484
Intermediate Similarity	0.7109	NPC469440
Intermediate Similarity	0.7106	NPC189079
Intermediate Similarity	0.7098	NPC118511
Intermediate Similarity	0.7098	NPC274640
Intermediate Similarity	0.7098	NPC471762
Intermediate Similarity	0.7095	NPC31930
Intermediate Similarity	0.7095	NPC476044
Intermediate Similarity	0.7095	NPC267423
Intermediate Similarity	0.7091	NPC174760
Intermediate Similarity	0.7089	NPC249583
Intermediate Similarity	0.7087	NPC475844
Intermediate Similarity	0.7087	NPC45850
Intermediate Similarity	0.7085	NPC319232
Intermediate Similarity	0.7085	NPC24370
Intermediate Similarity	0.7083	NPC202768
Intermediate Similarity	0.7083	NPC53069
Intermediate Similarity	0.7083	NPC308137
Intermediate Similarity	0.7083	NPC310211
Intermediate Similarity	0.7083	NPC296482
Intermediate Similarity	0.7075	NPC470930
Intermediate Similarity	0.7074	NPC131486
Intermediate Similarity	0.7072	NPC65277
Intermediate Similarity	0.7072	NPC322482
Intermediate Similarity	0.7064	NPC67401
Intermediate Similarity	0.7062	NPC291535
Intermediate Similarity	0.7062	NPC475085
Intermediate Similarity	0.7062	NPC475112
Intermediate Similarity	0.7054	NPC124920
Intermediate Similarity	0.7054	NPC478078
Intermediate Similarity	0.7054	NPC34580
Intermediate Similarity	0.7054	NPC304307
Intermediate Similarity	0.7054	NPC118559
Intermediate Similarity	0.7051	NPC74562
Intermediate Similarity	0.7051	NPC151781
Intermediate Similarity	0.7051	NPC316181
Intermediate Similarity	0.7051	NPC471080
Intermediate Similarity	0.7051	NPC469592
Intermediate Similarity	0.7048	NPC477019
Intermediate Similarity	0.7048	NPC22481
Intermediate Similarity	0.7046	NPC85879
Intermediate Similarity	0.7046	NPC53255
Intermediate Similarity	0.7045	NPC315804
Intermediate Similarity	0.7045	NPC313804
Intermediate Similarity	0.7042	NPC472287
Intermediate Similarity	0.7042	NPC472286
Intermediate Similarity	0.7042	NPC476106
Intermediate Similarity	0.7037	NPC146418
Intermediate Similarity	0.7037	NPC220337
Intermediate Similarity	0.7035	NPC260434
Intermediate Similarity	0.7033	NPC471303
Intermediate Similarity	0.7031	NPC476995
Intermediate Similarity	0.703	NPC62069
Intermediate Similarity	0.7023	NPC174758
Intermediate Similarity	0.7022	NPC100547
Intermediate Similarity	0.7018	NPC253675
Intermediate Similarity	0.7018	NPC16066
Intermediate Similarity	0.7017	NPC13603
Intermediate Similarity	0.7015	NPC118776
Intermediate Similarity	0.7014	NPC225279
Intermediate Similarity	0.7014	NPC477533
Intermediate Similarity	0.7014	NPC150239
Intermediate Similarity	0.7013	NPC477066
Intermediate Similarity	0.7009	NPC313189
Intermediate Similarity	0.7009	NPC17437
Intermediate Similarity	0.7009	NPC193238
Intermediate Similarity	0.7005	NPC279401
Intermediate Similarity	0.7005	NPC79293
Intermediate Similarity	0.7005	NPC230403
Intermediate Similarity	0.7005	NPC112206
Intermediate Similarity	0.7005	NPC251160
Intermediate Similarity	0.7005	NPC38237
Intermediate Similarity	0.7005	NPC202605
Intermediate Similarity	0.7004	NPC244543
Intermediate Similarity	0.7	NPC280714
Intermediate Similarity	0.7	NPC184408
Intermediate Similarity	0.7	NPC469594
Remote Similarity	0.6995	NPC118832
Remote Similarity	0.6995	NPC264166
Remote Similarity	0.6995	NPC274291
Remote Similarity	0.6995	NPC329708
Remote Similarity	0.6995	NPC47059
Remote Similarity	0.6995	NPC289086
Remote Similarity	0.6995	NPC165349
Remote Similarity	0.6992	NPC137353
Remote Similarity	0.6991	NPC322135
Remote Similarity	0.6991	NPC223409
Remote Similarity	0.6991	NPC278525
Remote Similarity	0.6991	NPC95240
Remote Similarity	0.699	NPC28510
Remote Similarity	0.6987	NPC108342
Remote Similarity	0.6987	NPC470017
Remote Similarity	0.6986	NPC469928
Remote Similarity	0.6986	NPC224928
Remote Similarity	0.6986	NPC70956
Remote Similarity	0.6986	NPC243834
Remote Similarity	0.6985	NPC288943
Remote Similarity	0.6983	NPC477067

Drug Structure

NPD3946 OpenBabel08211704332D 26 28 0 0 1 0 0 0 0 0999 V2000 3.4641 -0.0000 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 -1.7321 -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 2.5981 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 -2.5981 0.5000 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 -1.7321 2.0000 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 -3.4641 0.0000 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 -3.4641 2.0000 0.0000 C 0 0 3 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 -0.8660 1.5000 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 -3.4641 -1.0000 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 -4.3301 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 0.5000 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 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 14 1 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 9 16 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 21 2 0 0 0 0 13 14 1 0 0 0 0 13 20 1 0 0 0 0 15 19 2 0 0 0 0 16 17 2 0 0 0 0 17 26 1 0 0 0 0 18 22 1 0 0 0 0 18 23 2 0 0 0 0 19 21 1 0 0 0 0 19 26 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB001986
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	354.16
ALogP	0.3133
MLogP	3
XLogP	2.968
HDA	5
HBD	0
Rotatable Bonds	10
TPSA	68.73
RO5 Violation	0