rac-N'-cyano-N,N',4-trimethyl-2-(4'-(methylsulfonyl)-[1,1'-biphenyl]-3-yl)pentanehydrazide

ID: ALA4454648

Chembl Id: CHEMBL4454648

PubChem CID: 155524050

Max Phase: Preclinical

Molecular Formula: C23H28N4O4S

Molecular Weight: 456.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)CC(NC(=O)c1cccc(-c2ccc(S(C)(=O)=O)cc2)c1)C(=O)N(C)N(C)C#N

Standard InChI:  InChI=1S/C23H28N4O4S/c1-16(2)13-21(23(29)27(4)26(3)15-24)25-22(28)19-8-6-7-18(14-19)17-9-11-20(12-10-17)32(5,30)31/h6-12,14,16,21H,13H2,1-5H3,(H,25,28)

Standard InChI Key:  MKAMNFYJFXAVNX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4454648

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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: 456.57

Molecular Weight (Monoisotopic): 456.1831

AlogP: 2.69

#Rotatable Bonds: 8

Polar Surface Area: 110.58

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.10

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -0.97

References

1. Yuan XY, Ren Z, Wu Y, Bougault C, Brizuela L, Magne D, Buchet R, Mebarek S..  (2019)  Design, synthesis and biological evaluation of inhibitors of cathepsin K on dedifferentiated chondrocytes.,  27  (6): [PMID:30773420] [10.1016/j.bmc.2019.02.003]

Source

Source(1):

• Scientific Literature