ID: ALA1084229

Max Phase: Preclinical

Molecular Formula: C20H16ClFN2O3

Molecular Weight: 386.81

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C[C@@H]1c2ccccc2C[C@H]1NC(=O)c1cc2cc(Cl)c(F)cc2[nH]1

Standard InChI:  InChI=1S/C20H16ClFN2O3/c21-14-5-11-7-18(23-16(11)9-15(14)22)20(27)24-17-6-10-3-1-2-4-12(10)13(17)8-19(25)26/h1-5,7,9,13,17,23H,6,8H2,(H,24,27)(H,25,26)/t13-,17-/m1/s1

Standard InChI Key:  AMVNYDVJRLXRQL-CXAGYDPISA-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: 386.81

Molecular Weight (Monoisotopic): 386.0833

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 82.19

Molecular Species: ACID

HBA: 2

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.19

CX Basic pKa:

CX LogP: 3.42

CX LogD: 0.37

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -0.66

References

1. Bennett SN, Campbell AD, Hancock A, Johnstone C, Kenny PW, Pickup A, Plowright AT, Selmi N, Simpson I, Stocker A, Whalley DP, Whittamore PR..  (2010)  Discovery of a series of indan carboxylic acid glycogen phosphorylase inhibitors.,  20  (12): [PMID:20493691] [10.1016/j.bmcl.2010.04.147]

Source

Source(1):

• Scientific Literature