(4-((4-(p-Toly)piperidin-1-yl)sulfonyl)benzoyl)glycine

ID: ALA5277702

Chembl Id: CHEMBL5277702

Max Phase: Preclinical

Molecular Formula: C21H24N2O5S

Molecular Weight: 416.50

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CCN(S(=O)(=O)c3ccc(C(=O)NCC(=O)O)cc3)CC2)cc1

Standard InChI:  InChI=1S/C21H24N2O5S/c1-15-2-4-16(5-3-15)17-10-12-23(13-11-17)29(27,28)19-8-6-18(7-9-19)21(26)22-14-20(24)25/h2-9,17H,10-14H2,1H3,(H,22,26)(H,24,25)

Standard InChI Key:  HOLMOQUPSZOLPH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5277702

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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: 416.50

Molecular Weight (Monoisotopic): 416.1406

AlogP: 2.38

#Rotatable Bonds: 6

Polar Surface Area: 103.78

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 2.58

CX Basic pKa: ┄

CX LogP: 2.36

CX LogD: -1.14

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.33

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