ID: ALA2153172

Max Phase: Preclinical

Molecular Formula: C16H21N3O4S

Molecular Weight: 351.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)CS(=O)(=O)C[C@H](NC(=O)c1ccccc1)C(=O)NCC#N

Standard InChI:  InChI=1S/C16H21N3O4S/c1-12(2)10-24(22,23)11-14(16(21)18-9-8-17)19-15(20)13-6-4-3-5-7-13/h3-7,12,14H,9-11H2,1-2H3,(H,18,21)(H,19,20)/t14-/m0/s1

Standard InChI Key:  UZUOWECTKZDQDW-AWEZNQCLSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 351.43

Molecular Weight (Monoisotopic): 351.1253

AlogP: 0.50

#Rotatable Bonds: 8

Polar Surface Area: 116.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.60

CX Basic pKa:

CX LogP: -0.23

CX LogD: -0.23

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -1.07

References

1. Frizler M, Schmitz J, Schulz-Fincke AC, Gütschow M..  (2012)  Selective nitrile inhibitors to modulate the proteolytic synergism of cathepsins S and F.,  55  (12): [PMID:22686657] [10.1021/jm300734k]

Source

Source(1):

• Scientific Literature