ID: ALA2420547

Max Phase: Preclinical

Molecular Formula: C17H18F3N3O3S

Molecular Weight: 401.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(NC(=O)Nc2ccc(C(F)(F)F)cc2)cc1S(=O)(=O)N(C)C

Standard InChI:  InChI=1S/C17H18F3N3O3S/c1-11-4-7-14(10-15(11)27(25,26)23(2)3)22-16(24)21-13-8-5-12(6-9-13)17(18,19)20/h4-10H,1-3H3,(H2,21,22,24)

Standard InChI Key:  APCRSSNOIQOSHG-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 401.41

Molecular Weight (Monoisotopic): 401.1021

AlogP: 3.91

#Rotatable Bonds: 4

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.45

CX Basic pKa:

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -2.01

References

1. Ramos-Hunter SJ, Engers DW, Kaufmann K, Du Y, Lindsley CW, Weaver CD, Sulikowski GA..  (2013)  Discovery and SAR of a novel series of GIRK1/2 and GIRK1/4 activators.,  23  (18): [PMID:23916258] [10.1016/j.bmcl.2013.07.002]

Source

Source(1):

• Scientific Literature