ID: ALA4518992

Max Phase: Preclinical

Molecular Formula: C26H21Br2N7O5

Molecular Weight: 671.31

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1nn(CC(=O)N/N=C/c2ccc(Br)cc2O)c(=O)n1-c1ccc(C(=O)N/N=C/c2ccc(Br)cc2O)cc1

Standard InChI:  InChI=1S/C26H21Br2N7O5/c1-15-33-34(14-24(38)31-29-12-17-2-6-19(27)10-22(17)36)26(40)35(15)21-8-4-16(5-9-21)25(39)32-30-13-18-3-7-20(28)11-23(18)37/h2-13,36-37H,14H2,1H3,(H,31,38)(H,32,39)/b29-12+,30-13+

Standard InChI Key:  BGPPKBFEWOJUDS-GTBNVNCYSA-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: 671.31

Molecular Weight (Monoisotopic): 668.9971

AlogP: 3.19

#Rotatable Bonds: 8

Polar Surface Area: 163.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.80

CX Basic pKa: 0.83

CX LogP: 4.28

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.44

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