(4-((4-Phenylpiperazin-1-yl)sulfonyl)benzoyl)glycine

ID: ALA5282333

Chembl Id: CHEMBL5282333

Max Phase: Preclinical

Molecular Formula: C19H21N3O5S

Molecular Weight: 403.46

Names and Identifiers

Canonical SMILES:  O=C(O)CNC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C19H21N3O5S/c23-18(24)14-20-19(25)15-6-8-17(9-7-15)28(26,27)22-12-10-21(11-13-22)16-4-2-1-3-5-16/h1-9H,10-14H2,(H,20,25)(H,23,24)

Standard InChI Key:  KVGICYUVZUQVTJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5282333

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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: 403.46

Molecular Weight (Monoisotopic): 403.1202

AlogP: 1.01

#Rotatable Bonds: 6

Polar Surface Area: 107.02

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.81

CX Basic pKa: 2.19

CX LogP: 0.66

CX LogD: -2.19

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -1.64

References

1. Mann MK, Zepeda-Velázquez CA, González-Álvarez H, Dong A, Kiyota T, Aman AM, Loppnau P, Li Y, Wilson B, Arrowsmith CH, Al-Awar R, Harding RJ, Schapira M..  (2021)  Structure-Activity Relationship of USP5 Inhibitors.,  64  (20.0): [PMID:34648286] [10.1021/acs.jmedchem.1c00889]

Source

Source(1):

• Scientific Literature