ID: ALA4544630

Max Phase: Preclinical

Molecular Formula: C26H21Br2N7O3

Molecular Weight: 639.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(=O)N/N=C/c2cccc(Br)c2)c(=O)n1-c1ccc(C(=O)N/N=C/c2cccc(Br)c2)cc1

Standard InChI:  InChI=1S/C26H21Br2N7O3/c1-17-33-34(16-24(36)31-29-14-18-4-2-6-21(27)12-18)26(38)35(17)23-10-8-20(9-11-23)25(37)32-30-15-19-5-3-7-22(28)13-19/h2-15H,16H2,1H3,(H,31,36)(H,32,37)/b29-14+,30-15+

Standard InChI Key:  MEJIZAOYTQIGPW-VMTVTTGYSA-N

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

Properties

Molecular Weight: 639.31

Molecular Weight (Monoisotopic): 637.0073

AlogP: 3.78

#Rotatable Bonds: 8

Polar Surface Area: 122.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.29

CX Basic pKa: 1.37

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: -1.73

References

1. Xu M, Peng Y, Zhu L, Wang S, Ji J, Rakesh KP..  (2019)  Triazole derivatives as inhibitors of Alzheimer's disease: Current developments and structure-activity relationships.,  180  [PMID:31352246] [10.1016/j.ejmech.2019.07.059]

Source

Source(1):

• Scientific Literature