ID: ALA190998

Max Phase: Preclinical

Molecular Formula: C13H12O2S

Molecular Weight: 232.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C(=O)O)c1ccc(-c2cccs2)cc1

Standard InChI:  InChI=1S/C13H12O2S/c1-9(13(14)15)10-4-6-11(7-5-10)12-3-2-8-16-12/h2-9H,1H3,(H,14,15)

Standard InChI Key:  XOUKLKNZNNTUGW-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: 232.30

Molecular Weight (Monoisotopic): 232.0558

AlogP: 3.60

#Rotatable Bonds: 3

Polar Surface Area: 37.30

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.12

CX Basic pKa:

CX LogP: 3.58

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.88

Np Likeness Score: -0.86

References

1. Allegretti M, Bertini R, Cesta MC, Bizzarri C, Di Bitondo R, Di Cioccio V, Galliera E, Berdini V, Topai A, Zampella G, Russo V, Di Bello N, Nano G, Nicolini L, Locati M, Fantucci P, Florio S, Colotta F..  (2005)  2-Arylpropionic CXC chemokine receptor 1 (CXCR1) ligands as novel noncompetitive CXCL8 inhibitors.,  48  (13): [PMID:15974585] [10.1021/jm049082i]

2. Moriconi A, Cesta MC, Cervellera MN, Aramini A, Coniglio S, Colagioia S, Beccari AR, Bizzarri C, Cavicchia MR, Locati M, Galliera E, Di Benedetto P, Vigilante P, Bertini R, Allegretti M..  (2007)  Design of noncompetitive interleukin-8 inhibitors acting on CXCR1 and CXCR2.,  50  (17): [PMID:17665889] [10.1021/jm061469t]

Source

Source(1):

• Scientific Literature