(S)-2-chloro-5-(3-(4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy)-2-methylpropoxy)benzoic acid

ID: ALA4870631

Chembl Id: CHEMBL4870631

PubChem CID: 164624284

Max Phase: Preclinical

Molecular Formula: C24H29ClO6

Molecular Weight: 448.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(OC[C@@H](C)COc2ccc(Cl)c(C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O

Standard InChI:  InChI=1S/C24H29ClO6/c1-14(12-30-16-6-8-19(25)18(10-16)23(28)29)13-31-21-9-7-17(22(27)15(21)2)20(26)11-24(3,4)5/h6-10,14,27H,11-13H2,1-5H3,(H,28,29)/t14-/m0/s1

Standard InChI Key:  QXSVYVPMARUKMT-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4870631

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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: 448.94

Molecular Weight (Monoisotopic): 448.1653

AlogP: 5.77

#Rotatable Bonds: 9

Polar Surface Area: 93.06

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 2.82

CX Basic pKa: ┄

CX LogP: 6.41

CX LogD: 2.91

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.28

References

1. Yamada Y, Gilliland K, Xiang Z, Haymer D, Crocker KE, Loch MT, Schulte ML, Rodriguez AL, Niswender CM, Jeffrey Conn P, Lindsley CW, Melancon BJ..  (2021)  Positive allosteric modulators (PAMs) of the group II metabotropic glutamate receptors: Design, synthesis, and evaluation as ex-vivo tool compounds.,  50  [PMID:34461178] [10.1016/j.bmcl.2021.128342]

Source

Source(1):

• Scientific Literature