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Compounds
ALA1097120

ID: ALA1097120

Max Phase: Preclinical

Molecular Formula: C25H27N3O

Molecular Weight: 385.51

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: COc1cc(N(Cc2ccccc2)Cc2ccccc2)c2ncn(C(C)C)c2c1

Standard InChI: InChI=1S/C25H27N3O/c1-19(2)28-18-26-25-23(14-22(29-3)15-24(25)28)27(16-20-10-6-4-7-11-20)17-21-12-8-5-9-13-21/h4-15,18-19H,16-17H2,1-3H3

Standard InChI Key: UIVCPDXBOGUSDB-UHFFFAOYSA-N

Associated Targets(Human)

Dual specificity mitogen-activated protein kinase kinase 5 650 Activities

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

Lethal(3)malignant brain tumor-like protein 1 14536 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

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

HepG2 196354 Activities

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

Mothers against decapentaplegic homolog 3 68039 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

Glucagon-like peptide 1 receptor 111429 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

Rap guanine nucleotide exchange factor 4 11476 Activities

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

Associated Targets(non-human)

Saccharomyces cerevisiae 19171 Activities

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

Plasmodium falciparum 966862 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: 385.51	Molecular Weight (Monoisotopic): 385.2154	AlogP: 5.83	#Rotatable Bonds: 7
Polar Surface Area: 30.29	Molecular Species: NEUTRAL	HBA: 4	HBD: 0
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 1
CX Acidic pKa:	CX Basic pKa: 6.14	CX LogP: 5.66	CX LogD: 5.64
Aromatic Rings: 4	Heavy Atoms: 29	QED Weighted: 0.40	Np Likeness Score: -0.71

References

1. Flaherty PT, Chopra I, Jain P, Yi S, Allen E, Cavanaugh J.. (2010) Identification of benzimidazole-based inhibitors of the mitogen activated kinase-5 signaling pathway., 20 (9): [PMID:20382528] [10.1016/j.bmcl.2010.03.033]
2. PubChem BioAssay data set,

Source

Source(2):