ID: ALA4781683

Max Phase: Preclinical

Molecular Formula: C29H30N2O4

Molecular Weight: 470.57

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)N1CC[C@]2(C(=O)Nc3ccccc32)[C@H]1c1cccc(-c2ccc(CO)cc2)c1

Standard InChI:  InChI=1S/C29H30N2O4/c1-28(2,3)35-27(34)31-16-15-29(23-9-4-5-10-24(23)30-26(29)33)25(31)22-8-6-7-21(17-22)20-13-11-19(18-32)12-14-20/h4-14,17,25,32H,15-16,18H2,1-3H3,(H,30,33)/t25-,29-/m1/s1

Standard InChI Key:  FURDMJUQRNNUHH-VAVYLYDRSA-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: 470.57

Molecular Weight (Monoisotopic): 470.2206

AlogP: 5.42

#Rotatable Bonds: 3

Polar Surface Area: 78.87

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.14

CX Basic pKa:

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: 0.21

References

1. Chen H,Chen Z,Zhang Z,Li Y,Zhang S,Jiang F,Wei J,Ding P,Zhou H,Gu Q,Xu J.  (2020)  Discovery of new LXRβ agonists as glioblastoma inhibitors.,  194  [PMID:32248003] [10.1016/j.ejmech.2020.112240]

Source

Source(1):

• Scientific Literature