ID: ALA3741172

Max Phase: Preclinical

Molecular Formula: C18H25NO3

Molecular Weight: 303.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(=O)c1ccc(CN2CCC(C(=O)O)C2)cc1

Standard InChI:  InChI=1S/C18H25NO3/c1-2-3-4-5-17(20)15-8-6-14(7-9-15)12-19-11-10-16(13-19)18(21)22/h6-9,16H,2-5,10-13H2,1H3,(H,21,22)

Standard InChI Key:  CRIIZOFEQXTGMD-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: 303.40

Molecular Weight (Monoisotopic): 303.1834

AlogP: 3.36

#Rotatable Bonds: 8

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.29

CX Basic pKa: 8.47

CX LogP: 0.57

CX LogD: 0.54

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.59

Np Likeness Score: -0.79

References

1. Hobson AD, Harris CM, van der Kam EL, Turner SC, Abibi A, Aguirre AL, Bousquet P, Kebede T, Konopacki DB, Gintant G, Kim Y, Larson K, Maull JW, Moore NS, Shi D, Shrestha A, Tang X, Zhang P, Sarris KK..  (2015)  Discovery of A-971432, An Orally Bioavailable Selective Sphingosine-1-Phosphate Receptor 5 (S1P5) Agonist for the Potential Treatment of Neurodegenerative Disorders.,  58  (23): [PMID:26509640] [10.1021/acs.jmedchem.5b00928]

Source

Source(1):

• Scientific Literature