ID: ALA5266862

Max Phase: Preclinical

Molecular Formula: C19H19ClKN3O5S

Molecular Weight: 437.91

Representations

Canonical SMILES:  O=C([O-])CNC(=O)c1ccc(S(=O)(=O)N2CCC(c3ccc(Cl)cc3)CC2)cn1.[K+]

Standard InChI:  InChI=1S/C19H20ClN3O5S.K/c20-15-3-1-13(2-4-15)14-7-9-23(10-8-14)29(27,28)16-5-6-17(21-11-16)19(26)22-12-18(24)25;/h1-6,11,14H,7-10,12H2,(H,22,26)(H,24,25);/q;+1/p-1

Standard InChI Key:  DJLPNUNUNPABGA-UHFFFAOYSA-M

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

Properties

Molecular Weight: 437.91

Molecular Weight (Monoisotopic): 437.0812

AlogP: 2.12

#Rotatable Bonds: 6

Polar Surface Area: 116.67

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.32

CX Basic pKa:

CX LogP: 1.62

CX LogD: -1.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.71

Np Likeness Score: -1.55

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