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

ID: ALA4533912

Chembl Id: CHEMBL4533912

PubChem CID: 146202051

Max Phase: Preclinical

Molecular Formula: C18H16F5N3O2

Molecular Weight: 401.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2F)c1F

Standard InChI:  InChI=1S/C18H16F5N3O2/c19-12-7-10(18(21,22)23)2-1-9(12)8-25-13-5-6-14(16(24)15(13)20)26-17(27)28-11-3-4-11/h1-2,5-7,11,25H,3-4,8,24H2,(H,26,27)

Standard InChI Key:  DPTLGRURUYVEOK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4533912

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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: 401.34

Molecular Weight (Monoisotopic): 401.1163

AlogP: 4.89

#Rotatable Bonds: 5

Polar Surface Area: 76.38

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 3.03

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.19

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