ID: ALA2338567

Max Phase: Preclinical

Molecular Formula: C20H20ClFN2O2

Molecular Weight: 374.84

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CCC[C@@H](NC(=O)c2cccc(Cl)c2)C1)c1cccc(F)c1

Standard InChI:  InChI=1S/C20H20ClFN2O2/c21-15-6-1-4-13(10-15)19(25)23-17-8-3-9-18(12-17)24-20(26)14-5-2-7-16(22)11-14/h1-2,4-7,10-11,17-18H,3,8-9,12H2,(H,23,25)(H,24,26)/t17-,18-/m1/s1

Standard InChI Key:  YLQJLHCKRNGVIP-QZTJIDSGSA-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: 374.84

Molecular Weight (Monoisotopic): 374.1197

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.85

Np Likeness Score: -1.19

References

1. Zhou H, Topiol SW, Grenon M, Jimenez HN, Uberti MA, Smith DG, Brodbeck RM, Chandrasena G, Pedersen H, Madsen JC, Doller D, Li G..  (2013)  Discovery and structure-activity relationship of 1,3-cyclohexyl amide derivatives as novel mGluR5 negative allosteric modulators.,  23  (5): [PMID:23357634] [10.1016/j.bmcl.2012.12.078]

Source

Source(1):

• Scientific Literature