ID: ALA3127006

Max Phase: Preclinical

Molecular Formula: C30H33NO5

Molecular Weight: 487.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CCCCCCOc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1)Cc1ccccc1

Standard InChI:  InChI=1S/C30H33NO5/c1-2-31(20-22-10-6-5-7-11-22)16-8-3-4-9-17-35-25-18-27(33)29-28(19-25)36-21-26(30(29)34)23-12-14-24(32)15-13-23/h5-7,10-15,18-19,21,32-33H,2-4,8-9,16-17,20H2,1H3

Standard InChI Key:  ZIZAOGVFUXZHDX-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: 487.60

Molecular Weight (Monoisotopic): 487.2359

AlogP: 6.33

#Rotatable Bonds: 12

Polar Surface Area: 83.14

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.32

CX Basic pKa: 9.79

CX LogP: 5.40

CX LogD: 5.26

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: 0.06

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