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diethyl 2-(1-(4-hydroxy-2-oxo-2H-chromen-3-yl)ethylidene)malonate

ID: ALA2048084

Chembl Id: CHEMBL2048084

PubChem CID: 70686253

Max Phase: Preclinical

Molecular Formula: C18H18O7

Molecular Weight: 346.34

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)C(C(=O)OCC)=C(C)c1c(O)c2ccccc2oc1=O

Standard InChI: InChI=1S/C18H18O7/c1-4-23-16(20)14(17(21)24-5-2)10(3)13-15(19)11-8-6-7-9-12(11)25-18(13)22/h6-9,19H,4-5H2,1-3H3

Standard InChI Key: ILCHEKJAYXKRSZ-UHFFFAOYSA-N

Parent:

ALA2048084
Diethyl 2-[1-(4-hydroxy-2-oxochromen-3-yl)ethylidene]propanedioate

Plasma (7708 Activities)

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

VKORC1 Tclin Vitamin k epoxide reductase complex subunit 1 isoform 1 (10 Activities)

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

Plasma (10718 Activities)

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

Rattus norvegicus (775804 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: 346.34	Molecular Weight (Monoisotopic): 346.1053	AlogP: 2.40	#Rotatable Bonds: 5
Polar Surface Area: 103.04	Molecular Species: ACID	HBA: 7	HBD: 1
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 1	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 5.51	CX Basic pKa: ┄	CX LogP: 2.29	CX LogD: 0.45
Aromatic Rings: 2	Heavy Atoms: 25	QED Weighted: 0.29	Np Likeness Score: 0.18

1. Mladenović M, Mihailović M, Bogojević D, Vuković N, Sukdolak S, Matić S, Nićiforović N, Mihailović V, Mašković P, Vrvić MM, Solujić S.. (2012) Biochemical and pharmacological evaluation of 4-hydroxychromen-2-ones bearing polar C-3 substituents as anticoagulants., 54 [PMID:22633008] [10.1016/j.ejmech.2012.04.036]

Source(1):