ID: ALA4209494

Max Phase: Preclinical

Molecular Formula: C21H22Cl3NO5S

Molecular Weight: 470.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.O=C(O)CN1CCC2(CC1)COc1cc(S(=O)(=O)Cc3c(Cl)cccc3Cl)ccc12

Standard InChI:  InChI=1S/C21H21Cl2NO5S.ClH/c22-17-2-1-3-18(23)15(17)12-30(27,28)14-4-5-16-19(10-14)29-13-21(16)6-8-24(9-7-21)11-20(25)26;/h1-5,10H,6-9,11-13H2,(H,25,26);1H

Standard InChI Key:  BVSDFSLUSVZODX-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: 470.37

Molecular Weight (Monoisotopic): 469.0517

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 1.05

CX Basic pKa: 8.06

CX LogP: 0.52

CX LogD: 0.45

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.72

Np Likeness Score: -0.83

References

1. Stoit AR, Lange JHM, Coolen HKAC, Rensink A, van den Hoogenband A, den Hartog AP, van Schaik S, Kruse CG..  (2018)  Spiro-1-benzofuranpiperidinylalkanoic acids as a novel and selective sphingosine S1P5 receptor agonist chemotype.,  28  (3): [PMID:29254642] [10.1016/j.bmcl.2017.12.018]

Source

Source(1):

• Scientific Literature