General Information of the Compound
| Compound ID |
CP0046621
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| Compound Name |
3-[4-[3-(3,4,5-trimethoxybenzoyl)oxypropyl]-1,4-diazepan-1-yl]propyl 3,4,5-trimethoxybenzoate
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| Synonyms |
3-{4-[3-(3,4,5-trimethoxybenzoyloxy)propyl]-1,4-diazepan-1-yl}propyl 3,4,5-trimethoxybenzoate
35898-87-4
AS 05
Benzoic acid, 3,4,5-trimethoxy-, (tetrahydro-1H-1,4-diazepine-1,4(5H)-diyl)di-3,1-propanediyl ester
CHEMBL126075
DSSTox_CID_25425
DSSTox_GSID_45425
DSSTox_RID_80871
Dilazep
Dilazep (INN)
Dilazep [INN]
Dilazepam
Dilazepam [INN-Spanish]
Dilazepum
Dilazepum [INN-Latin]
F8KLC2BD5Z
NCGC00016747-03
Tetrahydro-1H-1,4-diazepine-1,4(5H)-dipropanol 3,4,5-trimethoxybenzoate (diester)
UNII-F8KLC2BD5Z
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| Structure |
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| Formula |
C31H44N2O10
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| Molecular Weight |
604.697
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| Canonical SMILES |
COc1cc(cc(OC)c1OC)C(=O)OCCCN1CCCN(CCCOC(=O)c2cc(OC)c(OC)c(OC)c2)CC1
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| InChI |
InChI=1S/C31H44N2O10/c1-36-24-18-22(19-25(37-2)28(24)40-5)30(34)42-16-8-12-32-10-7-11-33(15-14-32)13-9-17-43-31(35)23-20-26(38-3)29(41-6)27(21-23)39-4/h18-21H,7-17H2,1-6H3
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| InChIKey |
QVZCXCJXTMIDME-UHFFFAOYSA-N
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| CAS |
35898-87-4
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT05334, ATP-binding cassette sub-family C member 4
Protein ID: PT06399, ATP-binding cassette sub-family C member 5
Protein ID: PT04241, Equilibrative nucleoside transporter 1
Protein ID: PT06386, Equilibrative nucleoside transporter 2
Protein ID: PT02186, Liver carboxylesterase 1
Protein ID: PT01065, Serine/threonine-protein kinase mTOR
Clinical Information about the Compound