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Compounds
ALA1893675

ID: ALA1893675

Max Phase: Preclinical

Molecular Formula: C28H25N5O3

Molecular Weight: 479.54

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1ccccc1-c1cc2nc(-c3ccccc3)cc(N3CCN(C(=O)c4ccco4)CC3)n2n1

Standard InChI: InChI=1S/C28H25N5O3/c1-35-24-11-6-5-10-21(24)23-18-26-29-22(20-8-3-2-4-9-20)19-27(33(26)30-23)31-13-15-32(16-14-31)28(34)25-12-7-17-36-25/h2-12,17-19H,13-16H2,1H3

Standard InChI Key: KCEINUXVJMDYCM-UHFFFAOYSA-N

Associated Targets(Human)

Nuclear receptor coactivator 3 240 Activities

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

Nuclear receptor coactivator 1 241 Activities

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

P-glycoprotein 1 14716 Activities

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

Ataxin-2 54410 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

TAR DNA-binding protein 43 40113 Activities

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

Parathyroid hormone receptor 47172 Activities

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

COUP transcription factor 2 234 Activities

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

Associated Targets(non-human)

Alpha trans-inducing protein (VP16) 945 Activities

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

H9c2 3506 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: 479.54	Molecular Weight (Monoisotopic): 479.1957	AlogP: 4.63	#Rotatable Bonds: 5
Polar Surface Area: 76.11	Molecular Species: NEUTRAL	HBA: 7	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 8	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa: 1.64	CX LogP: 4.75	CX LogD: 4.75
Aromatic Rings: 5	Heavy Atoms: 36	QED Weighted: 0.37	Np Likeness Score: -1.61

References

1. PubChem BioAssay data set,
2. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays