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
ALA1606173

ID: ALA1606173

Max Phase: Preclinical

Molecular Formula: C23H21N3O5

Molecular Weight: 419.44

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: O=C(COc1ccc2ccccc2c1)N1CCN(C(=O)c2ccc([N+](=O)[O-])cc2)CC1

Standard InChI: InChI=1S/C23H21N3O5/c27-22(16-31-21-10-7-17-3-1-2-4-19(17)15-21)24-11-13-25(14-12-24)23(28)18-5-8-20(9-6-18)26(29)30/h1-10,15H,11-14,16H2

Standard InChI Key: QKYJONNSQNVXAD-UHFFFAOYSA-N

Associated Targets(Human)

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

ATPase family AAA domain-containing protein 5 122566 Activities

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

DNA polymerase iota 116820 Activities

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

HepG2 196354 Activities

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

Corticotropin-releasing factor receptor 2/Corticotropin-releasing factor-binding protein 4148 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

Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities

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

Muscleblind-like protein 1 34431 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

Luciferin 4-monooxygenase 66902 Activities

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

Beta-galactosidase 1278 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: 419.44	Molecular Weight (Monoisotopic): 419.1481	AlogP: 3.11	#Rotatable Bonds: 5
Polar Surface Area: 92.99	Molecular Species: NEUTRAL	HBA: 5	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 2.79	CX LogD: 2.79
Aromatic Rings: 3	Heavy Atoms: 31	QED Weighted: 0.47	Np Likeness Score: -1.38

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays