Benzyl (2,5-Dioxopyrrolidin-3-yl)carbamate

ID: ALA4464143

Chembl Id: CHEMBL4464143

Cas Number: 84767-67-9

PubChem CID: 13105382

Max Phase: Preclinical

Molecular Formula: C12H12N2O4

Molecular Weight: 248.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC(NC(=O)OCc2ccccc2)C(=O)N1

Standard InChI:  InChI=1S/C12H12N2O4/c15-10-6-9(11(16)14-10)13-12(17)18-7-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,13,17)(H,14,15,16)

Standard InChI Key:  QRQMHYISDDHZBY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4464143

   Benzyl (2,5-dioxopyrrolidin-3-yl)carbamate

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: 248.24

Molecular Weight (Monoisotopic): 248.0797

AlogP: 0.33

#Rotatable Bonds: 3

Polar Surface Area: 84.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.19

CX Basic pKa: ┄

CX LogP: 0.35

CX LogD: 0.34

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -0.27

References

1. Heim C, Pliatsika D, Mousavizadeh F, Bär K, Hernandez Alvarez B, Giannis A, Hartmann MD..  (2019)  De-Novo Design of Cereblon (CRBN) Effectors Guided by Natural Hydrolysis Products of Thalidomide Derivatives.,  62  (14): [PMID:31251063] [10.1021/acs.jmedchem.9b00454]

Source

Source(1):

• Scientific Literature