ID: ALA5267683

Max Phase: Preclinical

Molecular Formula: C22H20Cl2N2O

Molecular Weight: 399.32

Representations

Canonical SMILES:  O=C(NCCc1ccc(Cl)cc1)c1ccc2nc3c(c(Cl)c2c1)CCCC3

Standard InChI:  InChI=1S/C22H20Cl2N2O/c23-16-8-5-14(6-9-16)11-12-25-22(27)15-7-10-20-18(13-15)21(24)17-3-1-2-4-19(17)26-20/h5-10,13H,1-4,11-12H2,(H,25,27)

Standard InChI Key:  FXMOERHQKDDTCC-UHFFFAOYSA-N

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: 399.32

Molecular Weight (Monoisotopic): 398.0953

AlogP: 5.39

#Rotatable Bonds: 4

Polar Surface Area: 41.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.89

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.64

Np Likeness Score: -1.14

References

1. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(1):

• Scientific Literature