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Compounds
ALA4549835

Ethyl (2-amino-4-(((6-cyano-5-(trifluoromethyl)pyridin-2-yl)methyl)amino)-3-fluorophenyl)carbamate

ID: ALA4549835

Chembl Id: CHEMBL4549835

PubChem CID: 146202070

Max Phase: Preclinical

Molecular Formula: C17H15F4N5O2

Molecular Weight: 397.33

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCOC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)c(C#N)n2)c(F)c1N

Standard InChI: InChI=1S/C17H15F4N5O2/c1-2-28-16(27)26-12-6-5-11(14(18)15(12)23)24-8-9-3-4-10(17(19,20)21)13(7-22)25-9/h3-6,24H,2,8,23H2,1H3,(H,26,27)

Standard InChI Key: DWVPGHGPMISHHG-UHFFFAOYSA-N

Alternative Forms

Parent:

ALA4549835
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Associated Targets(Human)

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)

Discover Target: KCNQ2

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

KCNQ3 Tclin Voltage-gated potassium channel KCNQ3/KCNQ5 (37 Activities)

Discover Target: KCNQ3

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

KCNQ4 Tclin Voltage-gated potassium channel subunit Kv7.4 (100 Activities)

Discover Target: KCNQ4

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

KCNQ5 Tclin KCNQ4/KCNQ5 (22 Activities)

Discover Target: KCNQ5

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: Unknown	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

Calculated Properties

Molecular Weight: 397.33	Molecular Weight (Monoisotopic): 397.1162	AlogP: 3.87	#Rotatable Bonds: 5
Polar Surface Area: 113.06	Molecular Species: NEUTRAL	HBA: 6	HBD: 3
#RO5 Violations: ┄	HBA (Lipinski): 7	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 13.30	CX Basic pKa: 2.66	CX LogP: 2.68	CX LogD: 2.68
Aromatic Rings: 2	Heavy Atoms: 28	QED Weighted: 0.52	Np Likeness Score: -1.51

References

1. Liu R, Tzounopoulos T, Wipf P.. (2019) Synthesis and Optimization of K_v7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity., 10 (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097]

Source

Source(1):

Scientific Literature