Cyclopropyl (2-amino-3-fluoro-4-(((5-(trifluoromethyl)pyridin-2-yl)methyl)amino)phenyl)carbamate

ID: ALA4450732

Chembl Id: CHEMBL4450732

PubChem CID: 146202057

Max Phase: Preclinical

Molecular Formula: C17H16F4N4O2

Molecular Weight: 384.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cn2)c1F

Standard InChI:  InChI=1S/C17H16F4N4O2/c18-14-12(24-8-10-2-1-9(7-23-10)17(19,20)21)5-6-13(15(14)22)25-16(26)27-11-3-4-11/h1-2,5-7,11,24H,3-4,8,22H2,(H,25,26)

Standard InChI Key:  FVIZXTKBSGKUQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450732

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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: 384.33

Molecular Weight (Monoisotopic): 384.1209

AlogP: 4.14

#Rotatable Bonds: 5

Polar Surface Area: 89.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.29

CX Basic pKa: 3.02

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.53

Np Likeness Score: -1.30

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