2-(4-(Adamantan-1-yl)-3,3-difluoro-2-hydroxy-4-oxobutyl)isoindoline-1,3-dione

ID: ALA4249205

Chembl Id: CHEMBL4249205

PubChem CID: 145983620

Max Phase: Preclinical

Molecular Formula: C22H23F2NO4

Molecular Weight: 403.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)N1CC(O)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2

Standard InChI:  InChI=1S/C22H23F2NO4/c23-22(24,20(29)21-8-12-5-13(9-21)7-14(6-12)10-21)17(26)11-25-18(27)15-3-1-2-4-16(15)19(25)28/h1-4,12-14,17,26H,5-11H2

Standard InChI Key:  FWTLOBMVRJQGSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4249205

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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: 403.43

Molecular Weight (Monoisotopic): 403.1595

AlogP: 3.06

#Rotatable Bonds: 5

Polar Surface Area: 74.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.03

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.70

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.77

Np Likeness Score: -0.35

References

1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA..  (2018)  Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones.,  28  (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003]

Source

Source(1):

• Scientific Literature