ID: ALA4213167

Max Phase: Preclinical

Molecular Formula: C23H26Cl3NO4

Molecular Weight: 450.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(Cl)c(COc2ccc3c(c2)OCC32CCN(CCC(=O)O)CC2)c(Cl)c1.Cl

Standard InChI:  InChI=1S/C23H25Cl2NO4.ClH/c1-15-10-19(24)17(20(25)11-15)13-29-16-2-3-18-21(12-16)30-14-23(18)5-8-26(9-6-23)7-4-22(27)28;/h2-3,10-12H,4-9,13-14H2,1H3,(H,27,28);1H

Standard InChI Key:  PXSSIGDXYBZRJO-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: 450.36

Molecular Weight (Monoisotopic): 449.1161

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 59.00

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.26

CX Basic pKa: 9.38

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.67

Np Likeness Score: -0.37

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