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Compounds
ALA213896

ID: ALA213896

Max Phase: Preclinical

Molecular Formula: C25H29N7O4

Molecular Weight: 491.55

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: CCOc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)ccc1OCC(=O)O

Standard InChI: InChI=1S/C25H29N7O4/c1-2-35-21-15-18(11-12-20(21)36-17-22(33)34)16-26-31-24-28-23(27-19-9-5-3-6-10-19)29-25(30-24)32-13-7-4-8-14-32/h3,5-6,9-12,15-16H,2,4,7-8,13-14,17H2,1H3,(H,33,34)(H2,27,28,29,30,31)/b26-16+

Standard InChI Key: XAOMYCGKOHNYJF-WGOQTCKBSA-N

Associated Targets(Human)

HEY 175 Activities

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

MCF7 126967 Activities

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

MDA-MB-435 38290 Activities

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

Microtubule-associated protein tau 95507 Activities

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

Menin/Histone-lysine N-methyltransferase MLL 48157 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

Nuclear factor erythroid 2-related factor 2 95332 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

Sphingomyelin phosphodiesterase 13561 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

Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities

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

Associated Targets(non-human)

Nuclear receptor ROR-gamma 89407 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

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: 491.55	Molecular Weight (Monoisotopic): 491.2281	AlogP: 3.91	#Rotatable Bonds: 11
Polar Surface Area: 134.09	Molecular Species: ACID	HBA: 10	HBD: 3
#RO5 Violations: 0	HBA (Lipinski): 11	HBD (Lipinski): 3	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 3.30	CX Basic pKa: 3.58	CX LogP: 3.81	CX LogD: 2.21
Aromatic Rings: 3	Heavy Atoms: 36	QED Weighted: 0.27	Np Likeness Score: -1.49

References

1. Dayam R, Aiello F, Deng J, Wu Y, Garofalo A, Chen X, Neamati N.. (2006) Discovery of small molecule integrin alphavbeta3 antagonists as novel anticancer agents., 49 (15): [PMID:16854058] [10.1021/jm051296s]
2. PubChem BioAssay data set,

Source

Source(2):