4-(2-Ethylbutyl)-N-(3-(4-fluorophenoxy)-5-(4-methoxyphenoxy)phenyl)-4-hydroxypiperidine-1-carboxamide

ID: ALA4459775

Chembl Id: CHEMBL4459775

PubChem CID: 155317227

Max Phase: Preclinical

Molecular Formula: C31H37FN2O5

Molecular Weight: 536.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(OC)cc3)c2)CC1

Standard InChI:  InChI=1S/C31H37FN2O5/c1-4-22(5-2)21-31(36)14-16-34(17-15-31)30(35)33-24-18-28(38-26-8-6-23(32)7-9-26)20-29(19-24)39-27-12-10-25(37-3)11-13-27/h6-13,18-20,22,36H,4-5,14-17,21H2,1-3H3,(H,33,35)

Standard InChI Key:  AGOAUMQIEHUSAF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459775

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 536.64

Molecular Weight (Monoisotopic): 536.2687

AlogP: 7.60

#Rotatable Bonds: 10

Polar Surface Area: 80.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 6.05

CX LogD: 6.05

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.28

Np Likeness Score: -0.76

References

1. Luo Z, Liu H, Klein RS, Tu Z..  (2019)  Design, synthesis, and in vitro bioactivity evaluation of fluorine-containing analogues for sphingosine-1-phosphate 2 receptor.,  27  (16): [PMID:31279524] [10.1016/j.bmc.2019.06.047]

Source

Source(1):

• Scientific Literature