ID: ALA3127022

Max Phase: Preclinical

Molecular Formula: C28H29NO6

Molecular Weight: 475.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccccc1CN(C)CCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1

Standard InChI:  InChI=1S/C28H29NO6/c1-29(17-20-7-3-4-8-25(20)33-2)13-5-6-14-34-22-15-24(31)27-26(16-22)35-18-23(28(27)32)19-9-11-21(30)12-10-19/h3-4,7-12,15-16,18,30-31H,5-6,13-14,17H2,1-2H3

Standard InChI Key:  QWQWBVKBXHYTQS-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: 475.54

Molecular Weight (Monoisotopic): 475.1995

AlogP: 5.17

#Rotatable Bonds: 10

Polar Surface Area: 92.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.30

CX Basic pKa: 8.49

CX LogP: 4.18

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: 0.10

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