N-(4-(5-chloro-1,3-dioxoisoindolin-2-yl)-2-fluorophenyl)-3-methylfuran-2-carboxamide

ID: ALA3759901

Chembl Id: CHEMBL3759901

PubChem CID: 127026167

Max Phase: Preclinical

Molecular Formula: C20H12ClFN2O4

Molecular Weight: 398.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccoc1C(=O)Nc1ccc(N2C(=O)c3ccc(Cl)cc3C2=O)cc1F

Standard InChI:  InChI=1S/C20H12ClFN2O4/c1-10-6-7-28-17(10)18(25)23-16-5-3-12(9-15(16)22)24-19(26)13-4-2-11(21)8-14(13)20(24)27/h2-9H,1H3,(H,23,25)

Standard InChI Key:  YSJGGZNDUKNWOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3759901

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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: 398.78

Molecular Weight (Monoisotopic): 398.0470

AlogP: 4.43

#Rotatable Bonds: 3

Polar Surface Area: 79.62

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.26

CX Basic pKa: ┄

CX LogP: 3.99

CX LogD: 3.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.80

References

1. Garcia-Barrantes PM, Cho HP, Metts AM, Blobaum AL, Niswender CM, Conn PJ, Lindsley CW..  (2016)  Lead optimization of the VU0486321 series of mGlu(1) PAMs. Part 2: SAR of alternative 3-methyl heterocycles and progress towards an in vivo tool.,  26  (3): [PMID:26778256] [10.1016/j.bmcl.2015.12.104]

Source

Source(1):

• Scientific Literature