ID: ALA4555169

Max Phase: Preclinical

Molecular Formula: C27H33FN4O6S

Molecular Weight: 560.65

Molecule Type: Unknown

Representations

Canonical SMILES:  CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)NC1Cc2ccccc2C1

Standard InChI:  InChI=1S/C27H33FN4O6S/c1-17(29-2)25(33)31-23(14-18-9-11-22(12-10-18)38-39(28,36)37)27(35)32-13-5-8-24(32)26(34)30-21-15-19-6-3-4-7-20(19)16-21/h3-4,6-7,9-12,17,21,23-24,29H,5,8,13-16H2,1-2H3,(H,30,34)(H,31,33)/t17-,23-,24-/m0/s1

Standard InChI Key:  ARJRACZDFPWOBL-DPSWKAHMSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 560.65

Molecular Weight (Monoisotopic): 560.2105

AlogP: 1.19

#Rotatable Bonds: 10

Polar Surface Area: 133.91

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.86

CX Basic pKa: 8.60

CX LogP: 1.94

CX LogD: 0.71

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.37

Np Likeness Score: -0.44

References

1. Gambini L, Baggio C, Udompholkul P, Jossart J, Salem AF, Perry JJP, Pellecchia M..  (2019)  Covalent Inhibitors of Protein-Protein Interactions Targeting Lysine, Tyrosine, or Histidine Residues.,  62  (11): [PMID:31095386] [10.1021/acs.jmedchem.9b00561]

Source

Source(1):

• Scientific Literature