NPASS drugs

Drug Information

Drug ID:	NPD4814
Drug Name:	E-5050
Molecular Formula:	C21H35NO2
Canonical SMILES:	OCCN=C(CC(c1ccc(cc1)CC(CCCC(C)C)C)C)O
Standard InCHI:	InChI=1S/C21H35NO2/c1-16(2)6-5-7-17(3)14-19-8-10-20(11-9-19)18(4)15-21(24)22-12-13-23/h8-11,16-18,23H,5-7,12-15H2,1-4H3,(H,22,24)
Standard InCHIKey:	SRKIBXBMSGIQFP-UHFFFAOYSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD4814

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	57
0.1-0.2	482
0.2-0.3	1634
0.3-0.4	9502
0.4-0.5	14868
0.5-0.6	3531
0.6-0.7	704
0.7-0.8	90
0.8-0.85	21
0.85-0.9	1
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
High Similarity	0.8526	NPC58674
Intermediate Similarity	0.8438	NPC25565
Intermediate Similarity	0.84	NPC194390
Intermediate Similarity	0.84	NPC88267
Intermediate Similarity	0.84	NPC113326
Intermediate Similarity	0.84	NPC224610
Intermediate Similarity	0.8351	NPC475439
Intermediate Similarity	0.8351	NPC473501
Intermediate Similarity	0.8298	NPC471307
Intermediate Similarity	0.8298	NPC159178
Intermediate Similarity	0.8298	NPC74936
Intermediate Similarity	0.8298	NPC121872
Intermediate Similarity	0.8298	NPC141139
Intermediate Similarity	0.8298	NPC78041
Intermediate Similarity	0.8298	NPC209764
Intermediate Similarity	0.8191	NPC470877
Intermediate Similarity	0.8144	NPC161972
Intermediate Similarity	0.8144	NPC303045
Intermediate Similarity	0.8105	NPC172128
Intermediate Similarity	0.81	NPC469457
Intermediate Similarity	0.8085	NPC325441
Intermediate Similarity	0.8041	NPC471309
Intermediate Similarity	0.7938	NPC265521
Intermediate Similarity	0.7917	NPC258627
Intermediate Similarity	0.7835	NPC226438
Intermediate Similarity	0.7835	NPC245259
Intermediate Similarity	0.7826	NPC14326
Intermediate Similarity	0.78	NPC311242
Intermediate Similarity	0.7789	NPC471638
Intermediate Similarity	0.7778	NPC224544
Intermediate Similarity	0.7766	NPC3210
Intermediate Similarity	0.7732	NPC316108
Intermediate Similarity	0.7708	NPC12429
Intermediate Similarity	0.7619	NPC211551
Intermediate Similarity	0.7609	NPC192623
Intermediate Similarity	0.7596	NPC471317
Intermediate Similarity	0.75	NPC93843
Intermediate Similarity	0.75	NPC208302
Intermediate Similarity	0.7475	NPC220596
Intermediate Similarity	0.7451	NPC33168
Intermediate Similarity	0.7449	NPC1793
Intermediate Similarity	0.7447	NPC73637
Intermediate Similarity	0.7447	NPC121478
Intermediate Similarity	0.7431	NPC474149
Intermediate Similarity	0.7429	NPC471310
Intermediate Similarity	0.7429	NPC202613
Intermediate Similarity	0.7423	NPC198747
Intermediate Similarity	0.7419	NPC164449
Intermediate Similarity	0.7419	NPC184030
Intermediate Similarity	0.7411	NPC188010
Intermediate Similarity	0.7391	NPC478015
Intermediate Similarity	0.7391	NPC478016
Intermediate Similarity	0.7391	NPC478014
Intermediate Similarity	0.7383	NPC327481
Intermediate Similarity	0.7368	NPC477770
Intermediate Similarity	0.7368	NPC310467
Intermediate Similarity	0.7333	NPC108218
Intermediate Similarity	0.7333	NPC318154
Intermediate Similarity	0.7308	NPC12730
Intermediate Similarity	0.7297	NPC474584
Intermediate Similarity	0.7281	NPC169328
Intermediate Similarity	0.7245	NPC473031
Intermediate Similarity	0.7241	NPC476990
Intermediate Similarity	0.7241	NPC190663
Intermediate Similarity	0.7241	NPC45777
Intermediate Similarity	0.7241	NPC477061
Intermediate Similarity	0.7234	NPC309279
Intermediate Similarity	0.7228	NPC314690
Intermediate Similarity	0.7222	NPC191215
Intermediate Similarity	0.7222	NPC274089
Intermediate Similarity	0.7217	NPC314992
Intermediate Similarity	0.7217	NPC237420
Intermediate Similarity	0.7216	NPC99482
Intermediate Similarity	0.7203	NPC472415
Intermediate Similarity	0.7193	NPC2265
Intermediate Similarity	0.7184	NPC3371
Intermediate Similarity	0.7182	NPC258056
Intermediate Similarity	0.7179	NPC202521
Intermediate Similarity	0.7143	NPC474211
Intermediate Similarity	0.7143	NPC273814
Intermediate Similarity	0.7143	NPC203076
Intermediate Similarity	0.7129	NPC79917
Intermediate Similarity	0.7128	NPC469894
Intermediate Similarity	0.7119	NPC252878
Intermediate Similarity	0.7119	NPC160493
Intermediate Similarity	0.7117	NPC323007
Intermediate Similarity	0.7115	NPC324602
Intermediate Similarity	0.7113	NPC304538
Intermediate Similarity	0.7105	NPC317254
Intermediate Similarity	0.7094	NPC80150
Intermediate Similarity	0.7083	NPC472414
Intermediate Similarity	0.7083	NPC475199
Intermediate Similarity	0.7083	NPC283012
Intermediate Similarity	0.708	NPC35850
Intermediate Similarity	0.708	NPC474544
Intermediate Similarity	0.708	NPC1986
Intermediate Similarity	0.708	NPC276949
Intermediate Similarity	0.7075	NPC214200
Intermediate Similarity	0.7075	NPC228400
Intermediate Similarity	0.7065	NPC189371
Intermediate Similarity	0.7064	NPC231705
Intermediate Similarity	0.7059	NPC46427
Intermediate Similarity	0.7059	NPC6975
Intermediate Similarity	0.7043	NPC470544
Intermediate Similarity	0.7041	NPC474354
Intermediate Similarity	0.703	NPC70940
Intermediate Similarity	0.703	NPC86670
Intermediate Similarity	0.703	NPC274455
Intermediate Similarity	0.7025	NPC278097
Intermediate Similarity	0.7018	NPC33742
Intermediate Similarity	0.701	NPC172984
Intermediate Similarity	0.7	NPC142297
Remote Similarity	0.6983	NPC470545
Remote Similarity	0.6983	NPC254088
Remote Similarity	0.697	NPC243166
Remote Similarity	0.6964	NPC319579
Remote Similarity	0.6949	NPC476183
Remote Similarity	0.6944	NPC164859
Remote Similarity	0.6944	NPC19856
Remote Similarity	0.6942	NPC47667
Remote Similarity	0.6939	NPC168855
Remote Similarity	0.6937	NPC114741
Remote Similarity	0.6937	NPC182549
Remote Similarity	0.6923	NPC470546
Remote Similarity	0.6923	NPC20142
Remote Similarity	0.6923	NPC215351
Remote Similarity	0.6917	NPC35996
Remote Similarity	0.6916	NPC469481
Remote Similarity	0.6911	NPC116057
Remote Similarity	0.6911	NPC71271
Remote Similarity	0.6911	NPC472413
Remote Similarity	0.6911	NPC295478
Remote Similarity	0.6907	NPC329319
Remote Similarity	0.6907	NPC87299
Remote Similarity	0.6907	NPC99394
Remote Similarity	0.6907	NPC103326
Remote Similarity	0.6893	NPC323164
Remote Similarity	0.6891	NPC476281
Remote Similarity	0.6891	NPC476184
Remote Similarity	0.6887	NPC226096
Remote Similarity	0.6887	NPC164514
Remote Similarity	0.6887	NPC108606
Remote Similarity	0.6887	NPC303611
Remote Similarity	0.6887	NPC290515
Remote Similarity	0.6881	NPC56168
Remote Similarity	0.6875	NPC292758
Remote Similarity	0.6875	NPC65855
Remote Similarity	0.687	NPC471318
Remote Similarity	0.687	NPC118202
Remote Similarity	0.6864	NPC283760
Remote Similarity	0.6852	NPC327226
Remote Similarity	0.6837	NPC44830
Remote Similarity	0.6833	NPC474862
Remote Similarity	0.6829	NPC319766
Remote Similarity	0.6818	NPC471186
Remote Similarity	0.6818	NPC471133
Remote Similarity	0.6818	NPC474559
Remote Similarity	0.6818	NPC198023
Remote Similarity	0.681	NPC197470
Remote Similarity	0.681	NPC235421
Remote Similarity	0.6804	NPC242628
Remote Similarity	0.6804	NPC133050
Remote Similarity	0.6804	NPC117180
Remote Similarity	0.68	NPC183722
Remote Similarity	0.6796	NPC187725
Remote Similarity	0.6796	NPC141607
Remote Similarity	0.6789	NPC178902
Remote Similarity	0.6777	NPC476278
Remote Similarity	0.6772	NPC132847
Remote Similarity	0.6768	NPC267704
Remote Similarity	0.6759	NPC266343
Remote Similarity	0.6759	NPC316797
Remote Similarity	0.6759	NPC289117
Remote Similarity	0.6757	NPC130898
Remote Similarity	0.6757	NPC474804
Remote Similarity	0.6757	NPC94751
Remote Similarity	0.6757	NPC142326
Remote Similarity	0.6757	NPC474973
Remote Similarity	0.6754	NPC329011
Remote Similarity	0.6754	NPC166837
Remote Similarity	0.675	NPC71684
Remote Similarity	0.6746	NPC42423
Remote Similarity	0.6746	NPC246913
Remote Similarity	0.6737	NPC66655
Remote Similarity	0.6735	NPC103387
Remote Similarity	0.6733	NPC211237
Remote Similarity	0.6733	NPC322387
Remote Similarity	0.6731	NPC128645
Remote Similarity	0.6727	NPC315794
Remote Similarity	0.6727	NPC475225
Remote Similarity	0.6727	NPC150254
Remote Similarity	0.6727	NPC147000
Remote Similarity	0.6727	NPC304761
Remote Similarity	0.6727	NPC226778
Remote Similarity	0.6721	NPC476260
Remote Similarity	0.6721	NPC476241
Remote Similarity	0.6705	NPC88566
Remote Similarity	0.6701	NPC157055
Remote Similarity	0.6701	NPC328178
Remote Similarity	0.67	NPC475710

Drug Structure

NPD4814 OpenBabel08211705272D 26 26 0 0 1 0 0 0 0 0999 V2000 -6.0622 -1.5000 0.0000 C 0 0 0 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 -1.7321 -3.0000 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 -4.3301 -2.5000 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 -3.4641 -3.0000 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 -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 0.0000 -1.0000 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 4.3301 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 0.8660 1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -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 3 0 0 0 0 0 0 0 0 0 0.8660 0.5000 0.0000 C 0 0 3 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 0.0000 -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 2.5981 1.5000 0.0000 N 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 1.7321 3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0622 1.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 3.5000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 1 0 0 0 0 8 19 2 0 0 0 0 9 11 2 0 0 0 0 9 19 1 0 0 0 0 10 20 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 15 18 1 0 0 0 0 15 21 1 0 0 0 0 18 20 1 0 0 0 0 21 22 2 3 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB012742
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	333.27
ALogP	0.676
MLogP	3.44
XLogP	8.409
HDA	3
HBD	2
Rotatable Bonds	17
TPSA	52.82
RO5 Violation	2