2-(3-ethynylphenyl)ethyne-1-sulfonamide

ID: ALA5192548

Chembl Id: CHEMBL5192548

PubChem CID: 168284933

Max Phase: Preclinical

Molecular Formula: C10H7NO2S

Molecular Weight: 205.24

Names and Identifiers

Canonical SMILES:  C#Cc1cccc(C#CS(N)(=O)=O)c1

Standard InChI:  InChI=1S/C10H7NO2S/c1-2-9-4-3-5-10(8-9)6-7-14(11,12)13/h1,3-5,8H,(H2,11,12,13)

Standard InChI Key:  DBGPYDVGHRUWRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192548

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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: 205.24

Molecular Weight (Monoisotopic): 205.0197

AlogP: 0.27

#Rotatable Bonds: ┄

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.68

CX Basic pKa: ┄

CX LogP: 1.28

CX LogD: 1.27

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.62

Np Likeness Score: -0.99

References

1. Yang J, Liu Z, Perrett S, Zhang H, Pan Z..  (2022)  PES derivative PESA is a potent tool to globally profile cellular targets of PES.,  60  [PMID:35051576] [10.1016/j.bmcl.2022.128553]

Source

Source(1):

• Scientific Literature