(4-chlorophenyl)(4-((3-(4-chlorophenyl)-5-phenylisoxazol-4-yl)sulfonyl)-1H-pyrrol-3-yl)methanone

ID: ALA5207721

Chembl Id: CHEMBL5207721

PubChem CID: 168294338

Max Phase: Preclinical

Molecular Formula: C26H16Cl2N2O4S

Molecular Weight: 523.40

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)c1c[nH]cc1S(=O)(=O)c1c(-c2ccc(Cl)cc2)noc1-c1ccccc1

Standard InChI:  InChI=1S/C26H16Cl2N2O4S/c27-19-10-6-16(7-11-19)23-26(25(34-30-23)18-4-2-1-3-5-18)35(32,33)22-15-29-14-21(22)24(31)17-8-12-20(28)13-9-17/h1-15,29H

Standard InChI Key:  LNGSSRQSZWYOMP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5207721

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 523.40

Molecular Weight (Monoisotopic): 522.0208

AlogP: 6.71

#Rotatable Bonds: 6

Polar Surface Area: 93.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.58

CX Basic pKa:

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.90

References

1. Ahmadi R, Emami S..  (2022)  Recent applications of vinyl sulfone motif in drug design and discovery.,  234  [PMID:35305462] [10.1016/j.ejmech.2022.114255]

Source

Source(1):

• Scientific Literature