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Compounds
ALA1598647

ID: ALA1598647

Max Phase: Preclinical

Molecular Formula: C20H23FN2O6

Molecular Weight: 316.38

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(NCc1ccco1)C1CCN(Cc2ccc(F)cc2)CC1.O=C(O)C(=O)O

Standard InChI: InChI=1S/C18H21FN2O2.C2H2O4/c19-16-5-3-14(4-6-16)13-21-9-7-15(8-10-21)18(22)20-12-17-2-1-11-23-17;3-1(4)2(5)6/h1-6,11,15H,7-10,12-13H2,(H,20,22);(H,3,4)(H,5,6)

Standard InChI Key: OOHQIDCESBLDCO-UHFFFAOYSA-N

Associated Targets(Human)

Polypyrimidine tract-binding protein 1 306 Activities

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

Lysine-specific demethylase 4A 52245 Activities

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

Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities

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

Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities

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

Chromobox protein homolog 1 92434 Activities

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

Tyrosyl-DNA phosphodiesterase 1 345557 Activities

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

Associated Targets(non-human)

Plasmodium falciparum 966862 Activities

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

ATP-dependent Clp protease proteolytic subunit 20705 Activities

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

Properties

Molecular Weight: 316.38	Molecular Weight (Monoisotopic): 316.1587	AlogP: 2.95	#Rotatable Bonds: 5
Polar Surface Area: 45.48	Molecular Species: NEUTRAL	HBA: 3	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 13.41	CX Basic pKa: 8.12	CX LogP: 2.33	CX LogD: 1.54
Aromatic Rings: 2	Heavy Atoms: 23	QED Weighted: 0.92	Np Likeness Score: -2.14

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays