(4-chlorophenyl)(4-((4-phenyl-1H-pyrazol-3-yl)sulfonyl)-1H-pyrrol-3-yl)methanone

ID: ALA5197290

Chembl Id: CHEMBL5197290

PubChem CID: 168288504

Max Phase: Preclinical

Molecular Formula: C20H14ClN3O3S

Molecular Weight: 411.87

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(Cl)cc1)c1c[nH]cc1S(=O)(=O)c1n[nH]cc1-c1ccccc1

Standard InChI:  InChI=1S/C20H14ClN3O3S/c21-15-8-6-14(7-9-15)19(25)17-10-22-12-18(17)28(26,27)20-16(11-23-24-20)13-4-2-1-3-5-13/h1-12,22H,(H,23,24)

Standard InChI Key:  RTNBZRWOJNCVES-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5197290

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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: 411.87

Molecular Weight (Monoisotopic): 411.0444

AlogP: 4.12

#Rotatable Bonds: 5

Polar Surface Area: 95.68

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.33

CX Basic pKa:

CX LogP: 4.62

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.10

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