(4'-Fluorobiphenyl-4-yl)sulfonyl-(S)-phenylalanyl-aminocyclopropanenitrile

ID: ALA4788237

Chembl Id: CHEMBL4788237

PubChem CID: 162668424

Max Phase: Preclinical

Molecular Formula: C25H22FN3O3S

Molecular Weight: 463.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#CC1(NC(=O)[C@H](Cc2ccccc2)NS(=O)(=O)c2ccc(-c3ccc(F)cc3)cc2)CC1

Standard InChI:  InChI=1S/C25H22FN3O3S/c26-21-10-6-19(7-11-21)20-8-12-22(13-9-20)33(31,32)29-23(16-18-4-2-1-3-5-18)24(30)28-25(17-27)14-15-25/h1-13,23,29H,14-16H2,(H,28,30)/t23-/m0/s1

Standard InChI Key:  IZOGWOAYXMEGKY-QHCPKHFHSA-N

Alternative Forms

1. Parent:

   

   ALA4788237

   ---

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

Calculated Properties

Molecular Weight: 463.53

Molecular Weight (Monoisotopic): 463.1366

AlogP: 3.55

#Rotatable Bonds: 8

Polar Surface Area: 99.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.13

CX Basic pKa: ┄

CX LogP: 3.94

CX LogD: 3.94

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.17

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