ID: ALA4210019

Max Phase: Preclinical

Molecular Formula: C24H29Cl2NO3S

Molecular Weight: 446.01

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cccc(Cl)c1CSc1ccc2c(c1)OCC21CCN(CCC(=O)O)CC1.Cl

Standard InChI:  InChI=1S/C24H28ClNO3S.ClH/c1-2-17-4-3-5-21(25)19(17)15-30-18-6-7-20-22(14-18)29-16-24(20)9-12-26(13-10-24)11-8-23(27)28;/h3-7,14H,2,8-13,15-16H2,1H3,(H,27,28);1H

Standard InChI Key:  CQAVAEIUJVEMCL-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: 446.01

Molecular Weight (Monoisotopic): 445.1478

AlogP: 5.40

#Rotatable Bonds: 7

Polar Surface Area: 49.77

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.28

CX Basic pKa: 9.38

CX LogP: 2.64

CX LogD: 2.63

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.58

Np Likeness Score: -0.68

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