(S)-3-(3-(4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy)-2-methylpropoxy)-4-methoxy-N,N-dimethylbenzamide

ID: ALA4861837

PubChem CID: 164618046

Max Phase: Preclinical

Molecular Formula: C27H37NO6

Molecular Weight: 471.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(C)C)cc1OC[C@H](C)COc1ccc(C(=O)CC(C)(C)C)c(O)c1C

Standard InChI:  InChI=1S/C27H37NO6/c1-17(16-34-24-13-19(26(31)28(6)7)9-11-23(24)32-8)15-33-22-12-10-20(25(30)18(22)2)21(29)14-27(3,4)5/h9-13,17,30H,14-16H2,1-8H3/t17-/m1/s1

Standard InChI Key:  WMKWSOJCEHNZFT-QGZVFWFLSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4861837

   ---

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: 471.59

Molecular Weight (Monoisotopic): 471.2621

AlogP: 5.12

#Rotatable Bonds: 10

Polar Surface Area: 85.30

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.47

CX Basic pKa: ┄

CX LogP: 5.29

CX LogD: 5.29

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -0.37

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