Methyl 4-(3-Acetyl-4-(acryloyloxy)-1-(2-(2-methyl-1H-indol-3-yl)-ethyl)-5-oxo-2,5-dihydro-1H-pyrrol-2-yl)benzoate

ID: ALA3237302

Max Phase: Preclinical

Molecular Formula: C28H26N2O6

Molecular Weight: 486.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CC(=O)OC1=C(C(C)=O)C(c2ccc(C(=O)OC)cc2)N(CCc2c(C)[nH]c3ccccc23)C1=O

Standard InChI:  InChI=1S/C28H26N2O6/c1-5-23(32)36-26-24(17(3)31)25(18-10-12-19(13-11-18)28(34)35-4)30(27(26)33)15-14-20-16(2)29-22-9-7-6-8-21(20)22/h5-13,25,29H,1,14-15H2,2-4H3

Standard InChI Key:  ZBKIRCHNGKVOLM-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3237302

   ---

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: 486.52

Molecular Weight (Monoisotopic): 486.1791

AlogP: 3.96

#Rotatable Bonds: 8

Polar Surface Area: 105.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.59

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.38

Np Likeness Score: -0.32

References

1. Zimmerman SS, Khatri A, Garnier-Amblard EC, Mullasseril P, Kurtkaya NL, Gyoneva S, Hansen KB, Traynelis SF, Liotta DC..  (2014)  Design, synthesis, and structure-activity relationship of a novel series of GluN2C-selective potentiators.,  57  (6): [PMID:24512267] [10.1021/jm401695d]

Source

Source(1):

• Scientific Literature