4-(2-Ethylbutyl)-N-(3-(4-((2-fluoroethyl)carbamoyl)phenoxy)-5-(4-fluorophenoxy)phenyl)-4-hydroxypiperidine-1-carboxamide

ID: ALA4565410

Chembl Id: CHEMBL4565410

PubChem CID: 155317276

Max Phase: Preclinical

Molecular Formula: C33H39F2N3O5

Molecular Weight: 595.69

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C33H39F2N3O5/c1-3-23(4-2)22-33(41)13-17-38(18-14-33)32(40)37-26-19-29(21-30(20-26)43-28-11-7-25(35)8-12-28)42-27-9-5-24(6-10-27)31(39)36-16-15-34/h5-12,19-21,23,41H,3-4,13-18,22H2,1-2H3,(H,36,39)(H,37,40)

Standard InChI Key:  FQKBNOFIDUNBOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565410

   ---

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: 595.69

Molecular Weight (Monoisotopic): 595.2858

AlogP: 7.29

#Rotatable Bonds: 12

Polar Surface Area: 100.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -0.91

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