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
ALA1503251

SID17386357

ID: ALA1503251

Chembl Id: CHEMBL1503251

PubChem CID: 1026516

Max Phase: Preclinical

Molecular Formula: C23H19NO6

Molecular Weight: 405.41

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1ccc(C(=O)Nc2ccc(Oc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1C

Standard InChI: InChI=1S/C23H19NO6/c1-13-3-4-15(11-14(13)2)21(25)24-16-5-7-17(8-6-16)30-18-9-10-19(22(26)27)20(12-18)23(28)29/h3-12H,1-2H3,(H,24,25)(H,26,27)(H,28,29)

Standard InChI Key: FHIYBDUACNKHBF-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA1503251
4-[4-[[(3,4-Dimethylphenyl)-oxomethyl]amino]phenoxy]phthalic acid

Associated Targets(Human)

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

Discover Target: KDM4A

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)

Discover Target: CBX1

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

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

POLH Tchem DNA polymerase eta (21678 Activities)

Discover Target: POLH

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

PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)

Discover Target: PLK1

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

Associated Targets(non-human)

fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)

Discover Target: fba

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

LAP M17 leucyl aminopeptidase (931 Activities)

Discover Target: LAP

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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: 405.41	Molecular Weight (Monoisotopic): 405.1212	AlogP: 4.74	#Rotatable Bonds: 6
Polar Surface Area: 112.93	Molecular Species: ACID	HBA: 4	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 3	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.84	CX Basic pKa: ┄	CX LogP: 4.91	CX LogD: -0.45
Aromatic Rings: 3	Heavy Atoms: 30	QED Weighted: 0.55	Np Likeness Score: -0.98

References

1. PubChem BioAssay data set,
2. Kumar A, Bhowmick K, Vikramdeo KS, Mondal N, Subbarao N, Dhar SK.. (2017) Designing novel inhibitors against histone acetyltransferase (HAT: GCN5) of Plasmodium falciparum., 138 [PMID:28644986] [10.1016/j.ejmech.2017.06.009]

Source

Source(2):