3,4,5-Trimethoxybenzyl 5-Phenyl-2-furoate

Names and Identifiers

Canonical SMILES: COc1cc(COC(=O)c2ccc(-c3ccccc3)o2)cc(OC)c1OC

Standard InChI: InChI=1S/C21H20O6/c1-23-18-11-14(12-19(24-2)20(18)25-3)13-26-21(22)17-10-9-16(27-17)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3

Standard InChI Key: OBCOHPZTBGFKMG-UHFFFAOYSA-N

Parent:

ALA2041596
(3,4,5-Trimethoxyphenyl)methyl 5-phenylfuran-2-carboxylate

PDE7A Tclin Phosphodiesterase 7A (1104 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE7B Tclin Phosphodiesterase 7B (96 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4B Tclin Phosphodiesterase 4B (2748 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE4D Tclin Phosphodiesterase 4D (3546 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

PDE7A Tclin Phosphodiesterase 7 (77 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Pde7a High affinity cAMP-specific 3',5'-cyclic phosphodiesterase 7A (3 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mus musculus (284745 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 368.39	Molecular Weight (Monoisotopic): 368.1260	AlogP: 4.33	#Rotatable Bonds: 7
Polar Surface Area: 67.13	Molecular Species: NEUTRAL	HBA: 6	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): 6	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: 3.86	CX LogD: 3.86
Aromatic Rings: 3	Heavy Atoms: 27	QED Weighted: 0.58	Np Likeness Score: -0.40

1. Redondo M, Brea J, Perez DI, Soteras I, Val C, Perez C, Morales-García JA, Alonso-Gil S, Paul-Fernandez N, Martin-Alvarez R, Cadavid MI, Loza MI, Perez-Castillo A, Mengod G, Campillo NE, Martinez A, Gil C.. (2012) Effect of phosphodiesterase 7 (PDE7) inhibitors in experimental autoimmune encephalomyelitis mice. Discovery of a new chemically diverse family of compounds., 55 (7): [PMID:22385507] [10.1021/jm201720d]
2. García AM, Brea J, Morales-García JA, Perez DI, González A, Alonso-Gil S, Gracia-Rubio I, Ros-Simó C, Conde S, Cadavid MI, Loza MI, Perez-Castillo A, Valverde O, Martinez A, Gil C.. (2014) Modulation of cAMP-specific PDE without emetogenic activity: new sulfide-like PDE7 inhibitors., 57 (20): [PMID:25264825] [10.1021/jm501090m]

Source(1):