ID: ALA4790787

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3S

Molecular Weight: 429.52

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccc(F)cc2)c1)C(=O)NC1(C#N)CC1

Standard InChI:  InChI=1S/C22H24FN3O3S/c1-15(2)12-20(21(27)25-22(14-24)10-11-22)26-30(28,29)19-5-3-4-17(13-19)16-6-8-18(23)9-7-16/h3-9,13,15,20,26H,10-12H2,1-2H3,(H,25,27)/t20-/m0/s1

Standard InChI Key:  CILQLDSHCGBKHD-FQEVSTJZSA-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: 429.52

Molecular Weight (Monoisotopic): 429.1522

AlogP: 3.36

#Rotatable Bonds: 8

Polar Surface Area: 99.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.03

CX Basic pKa:

CX LogP: 3.54

CX LogD: 3.54

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -1.37

References

1. Lemke C,Cianni L,Feldmann C,Gilberg E,Yin J,Dos Reis Rocho F,de Vita D,Bartz U,Bajorath J,Montanari CA,Gütschow M.  (2020)  N-Sulfonyl dipeptide nitriles as inhibitors of human cathepsin S: In silico design, synthesis and biochemical characterization.,  30  (18): [PMID:32763808] [10.1016/j.bmcl.2020.127420]

Source

Source(1):

• Scientific Literature