ID: ALA246929

Max Phase: Preclinical

Molecular Formula: C22H21ClN2O5S

Molecular Weight: 460.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(OC(=O)Nc1conc1-c1ccc(CSCCC(=O)O)cc1)c1ccccc1Cl

Standard InChI:  InChI=1S/C22H21ClN2O5S/c1-14(17-4-2-3-5-18(17)23)30-22(28)24-19-12-29-25-21(19)16-8-6-15(7-9-16)13-31-11-10-20(26)27/h2-9,12,14H,10-11,13H2,1H3,(H,24,28)(H,26,27)

Standard InChI Key:  SDOSDDJQFQQVLN-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: 460.94

Molecular Weight (Monoisotopic): 460.0860

AlogP: 6.01

#Rotatable Bonds: 9

Polar Surface Area: 101.66

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.61

CX Basic pKa:

CX LogP: 5.46

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.10

References

1. Yamamoto T, Fujita K, Asari S, Chiba A, Kataba Y, Ohsumi K, Ohmuta N, Iida Y, Ijichi C, Iwayama S, Fukuchi N, Shoji M..  (2007)  Synthesis and evaluation of isoxazole derivatives as lysophosphatidic acid (LPA) antagonists.,  17  (13): [PMID:17467986] [10.1016/j.bmcl.2007.04.024]

Source

Source(1):

• Scientific Literature