Cyclopropyl (2-amino-3,5,6-trifluoro-4-((2-fluoro-4-(trifluoromethyl)benzyl)amino)phenyl)carbamate

ID: ALA4447548

Chembl Id: CHEMBL4447548

PubChem CID: 146202052

Max Phase: Preclinical

Molecular Formula: C18H14F7N3O2

Molecular Weight: 437.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(F)c(NCc2ccc(C(F)(F)F)cc2F)c(F)c(F)c1NC(=O)OC1CC1

Standard InChI:  InChI=1S/C18H14F7N3O2/c19-10-5-8(18(23,24)25)2-1-7(10)6-27-15-11(20)12(21)16(14(26)13(15)22)28-17(29)30-9-3-4-9/h1-2,5,9,27H,3-4,6,26H2,(H,28,29)

Standard InChI Key:  NRBYODDCELIBAM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4447548

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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

Calculated Properties

Molecular Weight: 437.32

Molecular Weight (Monoisotopic): 437.0974

AlogP: 5.17

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.64

CX Basic pKa: 1.54

CX LogP: 4.11

CX LogD: 4.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -1.02

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