Isopropyl (2-amino-3-fluoro-4-((4-(trifluoromethyl)benzyl)amino)phenyl)carbamate

ID: ALA4593268

Chembl Id: CHEMBL4593268

PubChem CID: 146202082

Max Phase: Preclinical

Molecular Formula: C18H19F4N3O2

Molecular Weight: 385.36

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)OC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)c(F)c1N

Standard InChI:  InChI=1S/C18H19F4N3O2/c1-10(2)27-17(26)25-14-8-7-13(15(19)16(14)23)24-9-11-3-5-12(6-4-11)18(20,21)22/h3-8,10,24H,9,23H2,1-2H3,(H,25,26)

Standard InChI Key:  VVKKYVHQVIAKFS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4593268

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Associated Targets(Human)

KCNQ2 Tclin Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (372 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNQ3 Tclin Voltage-gated potassium channel KCNQ3/KCNQ5 (37 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNQ4 Tclin Voltage-gated potassium channel subunit Kv7.4 (100 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNQ5 Tclin KCNQ4/KCNQ5 (22 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 385.36Molecular Weight (Monoisotopic): 385.1413AlogP: 5.00#Rotatable Bonds: 5
Polar Surface Area: 76.38Molecular Species: NEUTRALHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 13.29CX Basic pKa: 3.14CX LogP: 3.99CX LogD: 3.99
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.50Np Likeness Score: -1.25

References

1. Liu R, Tzounopoulos T, Wipf P..  (2019)  Synthesis and Optimization of Kv7 (KCNQ) Potassium Channel Agonists: The Role of Fluorines in Potency and Selectivity.,  10  (6): [PMID:31223450] [10.1021/acsmedchemlett.9b00097]

Source