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Compounds
ALA1401070

ID: ALA1401070

Max Phase: Preclinical

Molecular Formula: C18H19FN2O6

Molecular Weight: 288.32

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(O)C(=O)O.O=C(c1ccco1)N1CCN(Cc2ccc(F)cc2)CC1

Standard InChI: InChI=1S/C16H17FN2O2.C2H2O4/c17-14-5-3-13(4-6-14)12-18-7-9-19(10-8-18)16(20)15-2-1-11-21-15;3-1(4)2(5)6/h1-6,11H,7-10,12H2;(H,3,4)(H,5,6)

Standard InChI Key: CMMTVCQQRPJHJD-UHFFFAOYSA-N

Associated Targets(Human)

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

GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 21853 Activities

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

Mu opioid receptor 19785 Activities

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

TAR DNA-binding protein 43 40113 Activities

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

DNA-(apurinic or apyrimidinic site) lyase 38016 Activities

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

Associated Targets(non-human)

Putative fructose-1,6-bisphosphate aldolase 15559 Activities

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

Serotonin 2a (5-HT2a) receptor 280 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: 288.32	Molecular Weight (Monoisotopic): 288.1274	AlogP: 2.38	#Rotatable Bonds: 3
Polar Surface Area: 36.69	Molecular Species: NEUTRAL	HBA: 3	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 5.84	CX LogP: 2.05	CX LogD: 2.03
Aromatic Rings: 2	Heavy Atoms: 21	QED Weighted: 0.87	Np Likeness Score: -2.01

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays