3'-((2-cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yloxy)methyl)-4-hydroxybiphenyl-3-carboxylic acid

ID: ALA4779278

Chembl Id: CHEMBL4779278

PubChem CID: 11691314

Max Phase: Preclinical

Molecular Formula: C30H30O5

Molecular Weight: 470.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(OCc2cccc(-c3ccc(O)c(C(=O)O)c3)c2)cc2c(c1C)C(=O)C(C1CCCC1)C2

Standard InChI:  InChI=1S/C30H30O5/c1-17-18(2)28-23(14-24(29(28)32)20-7-3-4-8-20)15-27(17)35-16-19-6-5-9-21(12-19)22-10-11-26(31)25(13-22)30(33)34/h5-6,9-13,15,20,24,31H,3-4,7-8,14,16H2,1-2H3,(H,33,34)

Standard InChI Key:  HGCNUKGHDBRTGZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4779278

   3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-4-hydroxybiphenyl-3-carboxylic acid

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

Calculated Properties

Molecular Weight: 470.57

Molecular Weight (Monoisotopic): 470.2093

AlogP: 6.50

#Rotatable Bonds: 6

Polar Surface Area: 83.83

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.70

CX Basic pKa: ┄

CX LogP: 7.78

CX LogD: 4.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.43

Np Likeness Score: 0.49

References

1. Fulton MG,Loch MT,Rodriguez AL,Lin X,Javitch JA,Conn PJ,Niswender CM,Lindsley CW.  (2020)  Synthesis and pharmacological evaluation of bivalent tethered ligands to target the mGlu heterodimeric receptor results in a compound with mGlu homodimer selectivity.,  30  (13): [PMID:32371100] [10.1016/j.bmcl.2020.127212]

Source

Source(1):

• Scientific Literature