ID: ALA4518438

Max Phase: Preclinical

Molecular Formula: C26H23N7O3

Molecular Weight: 481.52

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(=O)N/N=C/c2ccccc2)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccccc2)cc1

Standard InChI:  InChI=1S/C26H23N7O3/c1-19-31-32(18-24(34)29-27-16-20-8-4-2-5-9-20)26(36)33(19)23-14-12-22(13-15-23)25(35)30-28-17-21-10-6-3-7-11-21/h2-17H,18H2,1H3,(H,29,34)(H,30,35)/b27-16+,28-17+

Standard InChI Key:  UUXGUHRRRWGLJM-ODBZBXGJSA-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: 481.52

Molecular Weight (Monoisotopic): 481.1862

AlogP: 2.26

#Rotatable Bonds: 8

Polar Surface Area: 122.74

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.29

CX Basic pKa: 1.88

CX LogP: 3.35

CX LogD: 3.35

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.30

Np Likeness Score: -1.69

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