ID: ALA4780703

Max Phase: Preclinical

Molecular Formula: C15H14O2

Molecular Weight: 226.28

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(/C=C/CCc1ccccc1)c1ccco1

Standard InChI:  InChI=1S/C15H14O2/c16-14(15-11-6-12-17-15)10-5-4-9-13-7-2-1-3-8-13/h1-3,5-8,10-12H,4,9H2/b10-5+

Standard InChI Key:  YYNROFKBXGFLLA-BJMVGYQFSA-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: 226.28

Molecular Weight (Monoisotopic): 226.0994

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 30.21

Molecular Species: NEUTRAL

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.76

CX LogD: 3.76

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.58

Np Likeness Score: 0.07

References

1. Wang C,Zhang YF,Guo S,Zhao Q,Zeng Y,Xie Z,Xie X,Lu B,Hu Y.  (2021)  GPR52 Antagonist Reduces Huntingtin Levels and Ameliorates Huntington's Disease-Related Phenotypes.,  64  (2.0): [PMID:33185430] [10.1021/acs.jmedchem.0c01133]

Source

Source(1):

• Scientific Literature