ID: ALA3126996

Max Phase: Preclinical

Molecular Formula: C29H31NO6

Molecular Weight: 489.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CCCCOc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1)Cc1ccccc1OC

Standard InChI:  InChI=1S/C29H31NO6/c1-3-30(18-21-8-4-5-9-26(21)34-2)14-6-7-15-35-23-12-10-20(11-13-23)24-19-36-27-17-22(31)16-25(32)28(27)29(24)33/h4-5,8-13,16-17,19,31-32H,3,6-7,14-15,18H2,1-2H3

Standard InChI Key:  UOQLTFOUMSADAS-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: 489.57

Molecular Weight (Monoisotopic): 489.2151

AlogP: 5.56

#Rotatable Bonds: 11

Polar Surface Area: 92.37

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 6.55

CX Basic pKa: 8.98

CX LogP: 4.29

CX LogD: 4.31

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.27

Np Likeness Score: 0.02

References

1. Qiang X, Sang Z, Yuan W, Li Y, Liu Q, Bai P, Shi Y, Ang W, Tan Z, Deng Y..  (2014)  Design, synthesis and evaluation of genistein-O-alkylbenzylamines as potential multifunctional agents for the treatment of Alzheimer's disease.,  76  [PMID:24589487] [10.1016/j.ejmech.2014.02.045]

Source

Source(1):

• Scientific Literature