ID: ALA4763759

Max Phase: Preclinical

Molecular Formula: C12H13NO2

Molecular Weight: 203.24

Molecule Type: Unknown

Representations

Canonical SMILES:  C=C1C(=O)O[C@@H]2CCCn3cccc3[C@@H]12

Standard InChI:  InChI=1S/C12H13NO2/c1-8-11-9-4-2-6-13(9)7-3-5-10(11)15-12(8)14/h2,4,6,10-11H,1,3,5,7H2/t10-,11-/m1/s1

Standard InChI Key:  IKAQCQLRDJKBSJ-GHMZBOCLSA-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: 203.24

Molecular Weight (Monoisotopic): 203.0946

AlogP: 1.85

#Rotatable Bonds: 0

Polar Surface Area: 31.23

Molecular Species:

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.91

CX LogD: 1.91

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.48

Np Likeness Score: 0.77

References

1. Ma K,Zhang M,Wu X,Yang P,Yin C.  (2021)  Discovery of a potent β-catenin destabilizer for overcoming the resistance of 5-fluorouracil in colorectal cancer.,  30  [PMID:33321421] [10.1016/j.bmc.2020.115929]

Source

Source(1):

• Scientific Literature