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Compounds
ALA209069

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

ID: ALA209069

Chembl Id: CHEMBL209069

PubChem CID: 9842306

Max Phase: Preclinical

Molecular Formula: C17H23O7P

Molecular Weight: 370.34

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)COCP(=O)(O)O)C(=O)OC2

Standard InChI: InChI=1S/C17H23O7P/c1-4-12-11(3)14-8-24-17(19)15(14)16(18)13(12)6-5-10(2)7-23-9-25(20,21)22/h5,18H,4,6-9H2,1-3H3,(H2,20,21,22)/b10-5+

Standard InChI Key: FXMQYUZSOIGHFH-BJMVGYQFSA-N

Alternative Forms

Parent:

ALA209069
(E)-(4-(6-ethyl-4-hydroxy-7-methyl-3-oxo-1,3-dihydroisobenzofuran-5-yl)-2-methylbut-2-enyloxy)methylphosphonic acid

Associated Targets(Human)

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

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 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: 370.34	Molecular Weight (Monoisotopic): 370.1181	AlogP: 2.57	#Rotatable Bonds: 7
Polar Surface Area: 113.29	Molecular Species: ACID	HBA: 5	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 1.35	CX Basic pKa: ┄	CX LogP: 3.08	CX LogD: 0.65
Aromatic Rings: 1	Heavy Atoms: 25	QED Weighted: 0.38	Np Likeness Score: 1.52

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