ID: ALA4101156

Max Phase: Preclinical

Molecular Formula: C15H7BrCl2F2N2

Molecular Weight: 404.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  Fc1ccc(Br)c(F)c1-c1c(Cl)ncn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C15H7BrCl2F2N2/c16-10-5-6-11(19)12(13(10)20)14-15(18)21-7-22(14)9-3-1-8(17)2-4-9/h1-7H

Standard InChI Key:  WTCPPEFJRKCQLR-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: 404.04

Molecular Weight (Monoisotopic): 401.9138

AlogP: 5.89

#Rotatable Bonds: 2

Polar Surface Area: 17.82

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 2.64

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.49

Np Likeness Score: -1.41

References

1. Cornec AS, Monti L, Kovalevich J, Makani V, James MJ, Vijayendran KG, Oukoloff K, Yao Y, Lee VM, Trojanowski JQ, Smith AB, Brunden KR, Ballatore C..  (2017)  Multitargeted Imidazoles: Potential Therapeutic Leads for Alzheimer's and Other Neurodegenerative Diseases.,  60  (12): [PMID:28530811] [10.1021/acs.jmedchem.7b00475]

Source

Source(1):

• Scientific Literature