NPASS drugs

Drug Information

Drug ID:	NPD5088
Drug Name:	E-6700
Molecular Formula:	C22H25NO5
Canonical SMILES:	COC1=C(C)C(=O)C(=C(C1=O)C)/C=C(/C(=O)O)CCCCCc1cccnc1
Standard InCHI:	InChI=1S/C22H25NO5/c1-14-18(19(24)15(2)21(28-3)20(14)25)12-17(22(26)27)10-6-4-5-8-16-9-7-11-23-13-16/h7,9,11-13H,4-6,8,10H2,1-3H3,(H,26,27)/b17-12+
Standard InCHIKey:	WWYFKRSBSWBEGV-SFQUDFHCSA-N
Max Developmental Stage:	Discontinued
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD5088

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	145
0.1-0.2	927
0.2-0.3	3801
0.3-0.4	10118
0.4-0.5	12208
0.5-0.6	2431
0.6-0.7	1053
0.7-0.8	205
0.8-0.85	2
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	0.8176	NPC471997
Intermediate Similarity	0.8072	NPC41717
Intermediate Similarity	0.7908	NPC322488
Intermediate Similarity	0.7865	NPC114974
Intermediate Similarity	0.7829	NPC46895
Intermediate Similarity	0.7829	NPC207851
Intermediate Similarity	0.7778	NPC103230
Intermediate Similarity	0.7707	NPC114310
Intermediate Similarity	0.7697	NPC471311
Intermediate Similarity	0.7697	NPC471313
Intermediate Similarity	0.7692	NPC109922
Intermediate Similarity	0.7672	NPC472752
Intermediate Similarity	0.7657	NPC61011
Intermediate Similarity	0.7593	NPC167400
Intermediate Similarity	0.7571	NPC327373
Intermediate Similarity	0.7571	NPC325093
Intermediate Similarity	0.7571	NPC322043
Intermediate Similarity	0.7568	NPC160127
Intermediate Similarity	0.7568	NPC50997
Intermediate Similarity	0.7566	NPC475835
Intermediate Similarity	0.7556	NPC44354
Intermediate Similarity	0.7543	NPC83774
Intermediate Similarity	0.7532	NPC29702
Intermediate Similarity	0.7529	NPC139763
Intermediate Similarity	0.75	NPC328798
Intermediate Similarity	0.75	NPC325775
Intermediate Similarity	0.75	NPC164340
Intermediate Similarity	0.7486	NPC318020
Intermediate Similarity	0.7485	NPC477975
Intermediate Similarity	0.7471	NPC477976
Intermediate Similarity	0.7461	NPC292517
Intermediate Similarity	0.7459	NPC182814
Intermediate Similarity	0.7458	NPC73994
Intermediate Similarity	0.7449	NPC314270
Intermediate Similarity	0.7446	NPC135950
Intermediate Similarity	0.7446	NPC146724
Intermediate Similarity	0.7444	NPC118084
Intermediate Similarity	0.7425	NPC107287
Intermediate Similarity	0.7423	NPC471323
Intermediate Similarity	0.7394	NPC112741
Intermediate Similarity	0.7389	NPC256893
Intermediate Similarity	0.7385	NPC228331
Intermediate Similarity	0.7382	NPC193238
Intermediate Similarity	0.7381	NPC263455
Intermediate Similarity	0.7377	NPC127647
Intermediate Similarity	0.7347	NPC30570
Intermediate Similarity	0.7344	NPC470190
Intermediate Similarity	0.734	NPC470279
Intermediate Similarity	0.7337	NPC56170
Intermediate Similarity	0.7333	NPC317752
Intermediate Similarity	0.7333	NPC302159
Intermediate Similarity	0.7326	NPC473057
Intermediate Similarity	0.7321	NPC312860
Intermediate Similarity	0.7317	NPC230085
Intermediate Similarity	0.7317	NPC159630
Intermediate Similarity	0.7314	NPC273532
Intermediate Similarity	0.731	NPC162812
Intermediate Similarity	0.7296	NPC319128
Intermediate Similarity	0.7292	NPC225821
Intermediate Similarity	0.7287	NPC123395
Intermediate Similarity	0.7287	NPC103361
Intermediate Similarity	0.7287	NPC74413
Intermediate Similarity	0.7283	NPC471178
Intermediate Similarity	0.7282	NPC318299
Intermediate Similarity	0.7278	NPC324611
Intermediate Similarity	0.7277	NPC148860
Intermediate Similarity	0.7273	NPC90229
Intermediate Similarity	0.7267	NPC471177
Intermediate Similarity	0.7267	NPC124542
Intermediate Similarity	0.7267	NPC59779
Intermediate Similarity	0.7267	NPC471312
Intermediate Similarity	0.7263	NPC328596
Intermediate Similarity	0.7263	NPC328318
Intermediate Similarity	0.7259	NPC477910
Intermediate Similarity	0.7254	NPC258062
Intermediate Similarity	0.7254	NPC63041
Intermediate Similarity	0.7251	NPC113812
Intermediate Similarity	0.725	NPC2395
Intermediate Similarity	0.725	NPC477912
Intermediate Similarity	0.7244	NPC212125
Intermediate Similarity	0.724	NPC317373
Intermediate Similarity	0.7234	NPC474916
Intermediate Similarity	0.7231	NPC470189
Intermediate Similarity	0.7231	NPC40919
Intermediate Similarity	0.7228	NPC469489
Intermediate Similarity	0.7216	NPC472070
Intermediate Similarity	0.7216	NPC48042
Intermediate Similarity	0.7216	NPC304179
Intermediate Similarity	0.7216	NPC249614
Intermediate Similarity	0.7216	NPC472550
Intermediate Similarity	0.7215	NPC315320
Intermediate Similarity	0.7208	NPC290094
Intermediate Similarity	0.7207	NPC55772
Intermediate Similarity	0.7207	NPC213468
Intermediate Similarity	0.7205	NPC328029
Intermediate Similarity	0.7198	NPC295158
Intermediate Similarity	0.7198	NPC280290
Intermediate Similarity	0.7198	NPC282103
Intermediate Similarity	0.7194	NPC476467
Intermediate Similarity	0.7188	NPC289086
Intermediate Similarity	0.7188	NPC327592
Intermediate Similarity	0.7181	NPC329024
Intermediate Similarity	0.7181	NPC227582
Intermediate Similarity	0.7176	NPC209362
Intermediate Similarity	0.7174	NPC209917
Intermediate Similarity	0.7174	NPC183805
Intermediate Similarity	0.7173	NPC143977
Intermediate Similarity	0.7173	NPC260900
Intermediate Similarity	0.7172	NPC42678
Intermediate Similarity	0.7172	NPC477909
Intermediate Similarity	0.7172	NPC477907
Intermediate Similarity	0.7172	NPC207531
Intermediate Similarity	0.7168	NPC71079
Intermediate Similarity	0.7167	NPC317010
Intermediate Similarity	0.716	NPC65408
Intermediate Similarity	0.716	NPC70406
Intermediate Similarity	0.7158	NPC235684
Intermediate Similarity	0.7158	NPC121327
Intermediate Similarity	0.7152	NPC471402
Intermediate Similarity	0.7152	NPC240136
Intermediate Similarity	0.7152	NPC297486
Intermediate Similarity	0.7151	NPC80681
Intermediate Similarity	0.715	NPC216428
Intermediate Similarity	0.7143	NPC108469
Intermediate Similarity	0.7143	NPC233727
Intermediate Similarity	0.7143	NPC212213
Intermediate Similarity	0.7135	NPC469938
Intermediate Similarity	0.7135	NPC98715
Intermediate Similarity	0.7134	NPC165370
Intermediate Similarity	0.7126	NPC474217
Intermediate Similarity	0.712	NPC278434
Intermediate Similarity	0.7113	NPC46225
Intermediate Similarity	0.7111	NPC248462
Intermediate Similarity	0.711	NPC322644
Intermediate Similarity	0.7107	NPC87856
Intermediate Similarity	0.7107	NPC472553
Intermediate Similarity	0.7105	NPC81535
Intermediate Similarity	0.7102	NPC78020
Intermediate Similarity	0.7102	NPC470894
Intermediate Similarity	0.71	NPC62367
Intermediate Similarity	0.71	NPC187494
Intermediate Similarity	0.71	NPC319556
Intermediate Similarity	0.7097	NPC117244
Intermediate Similarity	0.7097	NPC473763
Intermediate Similarity	0.7095	NPC84347
Intermediate Similarity	0.709	NPC106824
Intermediate Similarity	0.7089	NPC89490
Intermediate Similarity	0.7083	NPC472069
Intermediate Similarity	0.7083	NPC105811
Intermediate Similarity	0.7083	NPC477974
Intermediate Similarity	0.7083	NPC472062
Intermediate Similarity	0.7083	NPC472063
Intermediate Similarity	0.7083	NPC57398
Intermediate Similarity	0.7077	NPC127677
Intermediate Similarity	0.7074	NPC20593
Intermediate Similarity	0.7074	NPC202812
Intermediate Similarity	0.7073	NPC475601
Intermediate Similarity	0.7072	NPC271792
Intermediate Similarity	0.707	NPC202957
Intermediate Similarity	0.707	NPC169625
Intermediate Similarity	0.7068	NPC252338
Intermediate Similarity	0.7066	NPC467188
Intermediate Similarity	0.7065	NPC315555
Intermediate Similarity	0.7062	NPC472065
Intermediate Similarity	0.7062	NPC309498
Intermediate Similarity	0.7062	NPC472064
Intermediate Similarity	0.7059	NPC235885
Intermediate Similarity	0.7059	NPC47190
Intermediate Similarity	0.7056	NPC157583
Intermediate Similarity	0.7053	NPC324245
Intermediate Similarity	0.7053	NPC317672
Intermediate Similarity	0.7053	NPC149708
Intermediate Similarity	0.7053	NPC320748
Intermediate Similarity	0.7053	NPC59033
Intermediate Similarity	0.705	NPC471016
Intermediate Similarity	0.7049	NPC285923
Intermediate Similarity	0.7049	NPC470003
Intermediate Similarity	0.7045	NPC127730
Intermediate Similarity	0.7045	NPC278366
Intermediate Similarity	0.7044	NPC475105
Intermediate Similarity	0.7044	NPC475090
Intermediate Similarity	0.7044	NPC477911
Intermediate Similarity	0.7044	NPC329896
Intermediate Similarity	0.7043	NPC154339
Intermediate Similarity	0.7043	NPC83111
Intermediate Similarity	0.7039	NPC134384
Intermediate Similarity	0.7039	NPC311196
Intermediate Similarity	0.7031	NPC328559
Intermediate Similarity	0.7031	NPC155792
Intermediate Similarity	0.7031	NPC300183
Intermediate Similarity	0.7029	NPC265100
Intermediate Similarity	0.7025	NPC306397
Intermediate Similarity	0.7021	NPC45850
Intermediate Similarity	0.7021	NPC267343
Intermediate Similarity	0.702	NPC111732
Intermediate Similarity	0.702	NPC280473
Intermediate Similarity	0.702	NPC323551
Intermediate Similarity	0.7018	NPC251391
Intermediate Similarity	0.7016	NPC284338
Intermediate Similarity	0.7006	NPC70949

Drug Structure

NPD5088 OpenBabel08211706322D 29 30 0 0 0 0 0 0 0 0999 V2000 -1.7321 2.0000 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 -3.4641 3.0000 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 -2.5981 3.5000 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 -4.3301 1.5000 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 -1.7321 3.0000 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 -0.0000 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 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 -4.3301 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 -0.0000 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 -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 -5.1962 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 2.0000 0.0000 O 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 -1.7321 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 5.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 6.0000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 3 28 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 10 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 16 1 0 0 0 0 9 16 1 0 0 0 0 10 17 1 0 0 0 0 11 23 2 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 13 23 1 0 0 0 0 14 18 2 0 0 0 0 14 20 1 0 0 0 0 15 19 1 0 0 0 0 15 21 2 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 19 24 2 0 0 0 0 20 21 1 0 0 0 0 20 25 2 0 0 0 0 21 28 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DIB016607
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID
ChEBI
CAS Number

Drug Properties

Molecular Weight	383.17
ALogP	-0.1002
MLogP	3.22
XLogP	3.134
HDA	6
HBD	1
Rotatable Bonds	13
TPSA	93.56
RO5 Violation	0