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Compounds
ALA3212941

ID: ALA3212941

Max Phase: Preclinical

Molecular Formula: C19H21ClFN3O2

Molecular Weight: 377.85

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Representations

Canonical SMILES: Cc1ccc(/C=N/NC(=O)C2CCN(Cc3ccc(F)cc3Cl)CC2)o1

Standard InChI: InChI=1S/C19H21ClFN3O2/c1-13-2-5-17(26-13)11-22-23-19(25)14-6-8-24(9-7-14)12-15-3-4-16(21)10-18(15)20/h2-5,10-11,14H,6-9,12H2,1H3,(H,23,25)/b22-11+

Standard InChI Key: ZDJNLONJNBZNOA-SSDVNMTOSA-N

Associated Targets(Human)

ATP-dependent DNA helicase Q1 5575 Activities

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

Aldehyde dehydrogenase 1A1 77053 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

Cytochrome P450 2C9 32119 Activities

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

Cytochrome P450 1A2 26471 Activities

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

Cytochrome P450 3A4 53859 Activities

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

Cytochrome P450 2C19 29246 Activities

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

Cytochrome P450 2D6 33882 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

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: 377.85	Molecular Weight (Monoisotopic): 377.1306	AlogP: 3.74	#Rotatable Bonds: 5
Polar Surface Area: 57.84	Molecular Species: NEUTRAL	HBA: 4	HBD: 1
#RO5 Violations: 0	HBA (Lipinski): 5	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 0
CX Acidic pKa: 11.75	CX Basic pKa: 7.23	CX LogP: 3.33	CX LogD: 3.10
Aromatic Rings: 2	Heavy Atoms: 26	QED Weighted: 0.64	Np Likeness Score: -2.42

References

1. PubChem BioAssay data set,

Source

Source(1):

PubChem BioAssays