2,4,6-Trichloro-N-(2,5-dioxopyrrolidin-3-yl)benzamide

ID: ALA4437349

Chembl Id: CHEMBL4437349

PubChem CID: 155512738

Max Phase: Preclinical

Molecular Formula: C11H7Cl3N2O3

Molecular Weight: 321.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC(NC(=O)c2c(Cl)cc(Cl)cc2Cl)C(=O)N1

Standard InChI:  InChI=1S/C11H7Cl3N2O3/c12-4-1-5(13)9(6(14)2-4)11(19)15-7-3-8(17)16-10(7)18/h1-2,7H,3H2,(H,15,19)(H,16,17,18)

Standard InChI Key:  LBWIBZYKUVIBKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437349

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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: 321.55

Molecular Weight (Monoisotopic): 319.9522

AlogP: 1.79

#Rotatable Bonds: 2

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.66

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.82

Np Likeness Score: -0.64

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