3,4-Dichloro-N-(2,5-dioxopyrrolidin-3-yl)benzo[b]thiophene-2-carboxamide

ID: ALA4561295

Chembl Id: CHEMBL4561295

PubChem CID: 155543339

Max Phase: Preclinical

Molecular Formula: C13H8Cl2N2O3S

Molecular Weight: 343.19

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1CC(NC(=O)c2sc3cccc(Cl)c3c2Cl)C(=O)N1

Standard InChI:  InChI=1S/C13H8Cl2N2O3S/c14-5-2-1-3-7-9(5)10(15)11(21-7)13(20)16-6-4-8(18)17-12(6)19/h1-3,6H,4H2,(H,16,20)(H,17,18,19)

Standard InChI Key:  GQJDFUNHZMFVSN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4561295

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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: 343.19

Molecular Weight (Monoisotopic): 341.9633

AlogP: 2.35

#Rotatable Bonds: 2

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.39

CX Basic pKa: ┄

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.82

Np Likeness Score: -1.32

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