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

ID: ALA4761801

Chembl Id: CHEMBL4761801

PubChem CID: 11712790

Max Phase: Preclinical

Molecular Formula: C31H32O5

Molecular Weight: 484.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc(COc3cc4c(c(C)c3C)C(=O)C(C3CCCC3)C4)c2)cc1C(=O)O

Standard InChI:  InChI=1S/C31H32O5/c1-18-19(2)29-24(15-25(30(29)32)21-8-4-5-9-21)16-28(18)36-17-20-7-6-10-22(13-20)23-11-12-27(35-3)26(14-23)31(33)34/h6-7,10-14,16,21,25H,4-5,8-9,15,17H2,1-3H3,(H,33,34)

Standard InChI Key:  QNEZRUBKHBQUPC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4761801

   3'-{[(2-Cyclopentyl-6,7-dimethyl-1-oxo-2,3-dihydro-1H-inden-5-yl)oxy]methyl}-4-methoxybiphenyl-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: 484.59

Molecular Weight (Monoisotopic): 484.2250

AlogP: 6.80

#Rotatable Bonds: 7

Polar Surface Area: 72.83

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.64

CX Basic pKa: ┄

CX LogP: 7.28

CX LogD: 3.95

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.40

Np Likeness Score: 0.34

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