N-[5-fluoro-4-(4-fluoro-1,3-dioxo-isoindolin-2-yl)-2-methylphenyl]-3-methylfuran-2-carboxamide

ID: ALA4764083

PubChem CID: 162661457

Max Phase: Preclinical

Molecular Formula: C21H14F2N2O4

Molecular Weight: 396.35

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2C(=O)c3cccc(F)c3C2=O)c(F)cc1NC(=O)c1occc1C

Standard InChI:  InChI=1S/C21H14F2N2O4/c1-10-6-7-29-18(10)19(26)24-15-9-14(23)16(8-11(15)2)25-20(27)12-4-3-5-13(22)17(12)21(25)28/h3-9H,1-2H3,(H,24,26)

Standard InChI Key:  YHPLJCWMWLVNAD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    6.8755  -28.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8726  -27.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1640  -26.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1616  -26.1292    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    3.2516  -29.3965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8693  -26.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6817  -26.6568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0904  -25.9502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6805  -25.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8619  -25.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0512  -25.5806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5005  -28.0658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4509  -24.5373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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  5 18  1  0
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 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764083

   ---

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: 396.35

Molecular Weight (Monoisotopic): 396.0922

AlogP: 4.23

#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: 13.82

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.67

Np Likeness Score: -1.45

References

1. Davis DC,Bungard JD,Chang S,Rodriguez AL,Blobaum AL,Boutaud O,Melancon BJ,Niswender CM,Jeffrey Conn P,Lindsley CW.  (2021)  Lead optimization of the VU0486321 series of mGlu PAMs. Part 4: SAR reveals positive cooperativity across multiple mGlu receptor subtypes leading to subtype unselective PAMs.,  32  [PMID:33253881] [10.1016/j.bmcl.2020.127724]

Source

Source(1):

• Scientific Literature