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Compounds
ALA1589613

ID: ALA1589613

Max Phase: Preclinical

Molecular Formula: C23H24N4O3

Molecular Weight: 404.47

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCn1ccnc1CN(C)C(=O)c1ccc2nc(Cc3ccc(OC)cc3)oc2c1

Standard InChI: InChI=1S/C23H24N4O3/c1-4-27-12-11-24-21(27)15-26(2)23(28)17-7-10-19-20(14-17)30-22(25-19)13-16-5-8-18(29-3)9-6-16/h5-12,14H,4,13,15H2,1-3H3

Standard InChI Key: YWJGVROGODSQPT-UHFFFAOYSA-N

Associated Targets(Human)

Chromobox protein homolog 1 92434 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

Geminin 128009 Activities

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

Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities

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

Glycoprotein hormones alpha chain 29278 Activities

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

Fibroblast growth factor 22 464 Activities

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

Associated Targets(non-human)

Beta-lactamase AmpC 62480 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: 404.47	Molecular Weight (Monoisotopic): 404.1848	AlogP: 3.92	#Rotatable Bonds: 7
Polar Surface Area: 73.39	Molecular Species: NEUTRAL	HBA: 6	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 7	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 5.78	CX LogP: 2.68	CX LogD: 2.67
Aromatic Rings: 4	Heavy Atoms: 30	QED Weighted: 0.47	Np Likeness Score: -1.73

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays