(Biphenyl-3-yl)sulfonyl-(S)-leucyl-aminocyclopropanenitrile

ID: ALA4763197

Chembl Id: CHEMBL4763197

PubChem CID: 162660376

Max Phase: Preclinical

Molecular Formula: C22H25N3O3S

Molecular Weight: 411.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)C[C@H](NS(=O)(=O)c1cccc(-c2ccccc2)c1)C(=O)NC1(C#N)CC1

Standard InChI:  InChI=1S/C22H25N3O3S/c1-16(2)13-20(21(26)24-22(15-23)11-12-22)25-29(27,28)19-10-6-9-18(14-19)17-7-4-3-5-8-17/h3-10,14,16,20,25H,11-13H2,1-2H3,(H,24,26)/t20-/m0/s1

Standard InChI Key:  TXNDJCXNKMIHRP-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4763197

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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: 411.53

Molecular Weight (Monoisotopic): 411.1617

AlogP: 3.22

#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: 10.04

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.70

Np Likeness Score: -1.12

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