Details of the Drug

General Information of Drug (ID: DM1S489)

Drug Name

E6005

Synonyms

Lotamilast; 947620-48-6; E6005; E-6005; UNII-TO043KKB9C; TO043KKB9C; Methyl 4-((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl)carbamoyl)benzoate; RVT-501; Methyl 4-({3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl}carbamoyl)benzoate; Lotamilast [USAN]; SCHEMBL369445; CHEMBL3989967; MolPort-046-033-604; BCP25249; EX-A1382; ZINC113676839; AKOS027337123; SB16962; DB12776; CS-7517; (Methyl 4-(((3-(6,7-dimethoxy-2-(methylamino)quinazolin-4-yl)phenyl(amino)carbonyl)benzoate; HY-12740; AS-52366; Benzoic acid, 4-(((3-(6,7

Indication

Disease Entry	ICD 11	Status	REF
Atopic dermatitis	EA80	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

472.5

Logarithm of the Partition Coefficient (xlogp)

4.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C26H24N4O5
IUPAC Name: methyl 4-[[3-[6,7-dimethoxy-2-(methylamino)quinazolin-4-yl]phenyl]carbamoyl]benzoate
Canonical SMILES: CNC1=NC2=CC(=C(C=C2C(=N1)C3=CC(=CC=C3)NC(=O)C4=CC=C(C=C4)C(=O)OC)OC)OC
InChI: InChI=1S/C26H24N4O5/c1-27-26-29-20-14-22(34-3)21(33-2)13-19(20)23(30-26)17-6-5-7-18(12-17)28-24(31)15-8-10-16(11-9-15)25(32)35-4/h5-14H,1-4H3,(H,28,31)(H,27,29,30)
InChIKey: BBTFKAOFCSOZMB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 24864553
CAS Number: 947620-48-6
UNII: TO043KKB9C
DrugBank ID: DB12776
TTD ID: D0TT4H
INTEDE ID: DR1841

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phosphodiesterase 4 (PDE4)	TTV5CGO	NOUNIPROTAC	Inhibitor	[2]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Carboxylesterase 1 (CES1)_{Main DME}	DEB30C5	EST1_HUMAN	Substrate	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01461941) A Phase 2 Study of E6005 in Patients With Atopic Dermatitis. U.S. National Institutes of Health.
2	Antipruritic effect of the topical phosphodiesterase 4 inhibitor E6005 ameliorates skin lesions in a mouse atopic dermatitis model. J Pharmacol Exp Ther. 2013 Jul;346(1):105-12.
3	Safety and efficacy of topical E6005, a phosphodiesterase 4 inhibitor, in Japanese adult patients with atopic dermatitis: results of a randomized, vehicle-controlled, multicenter clinical trial. J Dermatol. 2014 Jul;41(7):577-85.