JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.

྾

Home
Compounds
ALA208921

(E)-2-(4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-2-methylbut-2-enylamino)ethylphosphonic acid

ID: ALA208921

Chembl Id: CHEMBL208921

PubChem CID: 16007061

Max Phase: Preclinical

Molecular Formula: C18H26NO6P

Molecular Weight: 383.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCc1c(C)c2c(c(O)c1C/C=C(\C)CNCCP(=O)(O)O)C(=O)OC2

Standard InChI: InChI=1S/C18H26NO6P/c1-4-13-12(3)15-10-25-18(21)16(15)17(20)14(13)6-5-11(2)9-19-7-8-26(22,23)24/h5,19-20H,4,6-10H2,1-3H3,(H2,22,23,24)/b11-5+

Standard InChI Key: BFBLPUNSIFCKOX-VZUCSPMQSA-N

Alternative Forms

Parent:

ALA208921
(E)-2-(4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-2-methylbut-2-enylamino)ethylphosphonic acid

Associated Targets(Human)

IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)

Discover Target: IMPDH2

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

IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase (IMPDH) (61 Activities)

Discover Target: IMPDH1

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

IMPDH1 Tclin Inosine-5'-monophosphate dehydrogenase 1 (221 Activities)

Discover Target: IMPDH1

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

Molecule Features

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

Drug Indications

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

Mechanisms of Action

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

Calculated Properties

Molecular Weight: 383.38	Molecular Weight (Monoisotopic): 383.1498	AlogP: 2.19	#Rotatable Bonds: 8
Polar Surface Area: 116.09	Molecular Species: ZWITTERION	HBA: 5	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.30	CX Basic pKa: 10.36	CX LogP: 1.19	CX LogD: 1.06
Aromatic Rings: 1	Heavy Atoms: 26	QED Weighted: 0.24	Np Likeness Score: 1.48

References

1. Watkins WJ, Chen JM, Cho A, Chong L, Collins N, Fardis M, Huang W, Hung M, Kirschberg T, Lee WA, Liu X, Thomas W, Xu J, Zeynalzadegan A, Zhang J.. (2006) Phosphonic acid-containing analogues of mycophenolic acid as inhibitors of IMPDH., 16 (13): [PMID:16621550] [10.1016/j.bmcl.2006.03.097]

Source

Source(1):

Scientific Literature