ID: ALA174367

Max Phase: Preclinical

Molecular Formula: C13H18O2S

Molecular Weight: 238.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)C(CS)CCCCc1ccccc1

Standard InChI:  InChI=1S/C13H18O2S/c14-13(15)12(10-16)9-5-4-8-11-6-2-1-3-7-11/h1-3,6-7,12,16H,4-5,8-10H2,(H,14,15)

Standard InChI Key:  VYJJMVWXARXBQC-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 238.35

Molecular Weight (Monoisotopic): 238.1028

AlogP: 3.03

#Rotatable Bonds: 7

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.78

CX Basic pKa:

CX LogP: 3.90

CX LogD: 1.33

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.57

Np Likeness Score: 0.32

References

1. Park JD, Kim DH..  (2002)  Cysteine derivatives as inhibitors for carboxypeptidase A: synthesis and structure-activity relationships.,  45  (4): [PMID:11831903] [10.1021/jm010272s]

2. Skagseth S, Akhter S, Paulsen MH, Muhammad Z, Lauksund S, Samuelsen Ø, Leiros HS, Bayer A..  (2017)  Metallo-β-lactamase inhibitors by bioisosteric replacement: Preparation, activity and binding.,  135  [PMID:28445786] [10.1016/j.ejmech.2017.04.035]

Source

Source(1):

• Scientific Literature