(R)-4-((2S,3R)-2-amino-3-hydroxybutanamido)-6-(methylsulfonyl)hex-5-enoic acid

ID: ALA5290773

Chembl Id: CHEMBL5290773

Max Phase: Preclinical

Molecular Formula: C11H20N2O6S

Molecular Weight: 308.36

Names and Identifiers

Canonical SMILES:  C[C@@H](O)[C@H](N)C(=O)N[C@@H](/C=C/S(C)(=O)=O)CCC(=O)O

Standard InChI:  InChI=1S/C11H20N2O6S/c1-7(14)10(12)11(17)13-8(3-4-9(15)16)5-6-20(2,18)19/h5-8,10,14H,3-4,12H2,1-2H3,(H,13,17)(H,15,16)/b6-5+/t7-,8-,10+/m1/s1

Standard InChI Key:  KOVSURHHZKAEKF-XWBFIUNOSA-N

Alternative Forms

1. Parent:

   

   ALA5290773

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 308.36

Molecular Weight (Monoisotopic): 308.1042

AlogP: -1.40

#Rotatable Bonds: 8

Polar Surface Area: 146.79

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.74

CX Basic pKa: 7.52

CX LogP: -4.94

CX LogD: -5.15

Aromatic Rings: ┄

Heavy Atoms: 20

QED Weighted: 0.43

Np Likeness Score: 0.85

References

1. Shen XB, Chen X, Zhang ZY, Wu FF, Liu XH..  (2021)  Cathepsin C inhibitors as anti-inflammatory drug discovery: Challenges and opportunities.,  225  [PMID:34492551] [10.1016/j.ejmech.2021.113818]

Source

Source(1):

• Scientific Literature