ID: ALA4206573

Max Phase: Preclinical

Molecular Formula: C24H29Cl2NO4

Molecular Weight: 429.94

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1cccc(Cl)c1COc1ccc2c(c1)OCC21CCCN(CCC(=O)O)C1.Cl

Standard InChI:  InChI=1S/C24H28ClNO4.ClH/c1-2-17-5-3-6-21(25)19(17)14-29-18-7-8-20-22(13-18)30-16-24(20)10-4-11-26(15-24)12-9-23(27)28;/h3,5-8,13H,2,4,9-12,14-16H2,1H3,(H,27,28);1H

Standard InChI Key:  LMTLWIFEGPTWEI-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: 429.94

Molecular Weight (Monoisotopic): 429.1707

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 59.00

Molecular Species: ZWITTERION

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.28

CX Basic pKa: 8.81

CX LogP: 2.11

CX LogD: 2.10

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.69

Np Likeness Score: -0.38

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