(4-(4-Butyryl-3-hydroxy-2-methylphenoxy)butoxy)-3-methoxybenzoic Acid

ID: ALA3287718

Chembl Id: CHEMBL3287718

PubChem CID: 90643883

Max Phase: Preclinical

Molecular Formula: C23H28O7

Molecular Weight: 416.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)c1ccc(OCCCCOc2c(OC)cccc2C(=O)O)c(C)c1O

Standard InChI:  InChI=1S/C23H28O7/c1-4-8-18(24)16-11-12-19(15(2)21(16)25)29-13-5-6-14-30-22-17(23(26)27)9-7-10-20(22)28-3/h7,9-12,25H,4-6,8,13-14H2,1-3H3,(H,26,27)

Standard InChI Key:  JUJXMFHCVVWQIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3287718

   2-[4-(4-Butanoyl-3-hydroxy-2-methylphenoxy)butoxy]-3-methoxybenzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 416.47

Molecular Weight (Monoisotopic): 416.1835

AlogP: 4.63

#Rotatable Bonds: 12

Polar Surface Area: 102.29

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.49

CX Basic pKa: ┄

CX LogP: 5.10

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: 0.09

References

1. Dhanya RP, Sheffler DJ, Dahl R, Davis M, Lee PS, Yang L, Nickols HH, Cho HP, Smith LH, D'Souza MS, Conn PJ, Der-Avakian A, Markou A, Cosford ND..  (2014)  Design and synthesis of systemically active metabotropic glutamate subtype-2 and -3 (mGlu2/3) receptor positive allosteric modulators (PAMs): pharmacological characterization and assessment in a rat model of cocaine dependence.,  57  (10): [PMID:24735492] [10.1021/jm5000563]

Source

Source(1):

• Scientific Literature