ID: ALA4514263

Max Phase: Preclinical

Molecular Formula: C28H27N7O5

Molecular Weight: 541.57

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc(/C=N/NC(=O)Cn2nc(C)n(-c3ccc(C(=O)N/N=C/c4ccc(OC)cc4)cc3)c2=O)cc1

Standard InChI:  InChI=1S/C28H27N7O5/c1-19-33-34(18-26(36)31-29-16-20-4-12-24(39-2)13-5-20)28(38)35(19)23-10-8-22(9-11-23)27(37)32-30-17-21-6-14-25(40-3)15-7-21/h4-17H,18H2,1-3H3,(H,31,36)(H,32,37)/b29-16+,30-17+

Standard InChI Key:  FNFARHRRHGLYQK-RKMZGRCJSA-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: 541.57

Molecular Weight (Monoisotopic): 541.2074

AlogP: 2.27

#Rotatable Bonds: 10

Polar Surface Area: 141.20

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.29

CX Basic pKa: 1.85

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: -1.52

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