4-(2-Ethylbutyl)-N-(3-(4-fluorophenoxy)-5-((1-oxo-1,2,3,4-tetrahydroisoquinolin-6-yl)oxy)phenyl)-4-hydroxypiperidine-1-carboxamide

ID: ALA4462730

Chembl Id: CHEMBL4462730

PubChem CID: 155317229

Max Phase: Preclinical

Molecular Formula: C33H38FN3O5

Molecular Weight: 575.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCNC4=O)c2)CC1

Standard InChI:  InChI=1S/C33H38FN3O5/c1-3-22(4-2)21-33(40)12-15-37(16-13-33)32(39)36-25-18-28(41-26-7-5-24(34)6-8-26)20-29(19-25)42-27-9-10-30-23(17-27)11-14-35-31(30)38/h5-10,17-20,22,40H,3-4,11-16,21H2,1-2H3,(H,35,38)(H,36,39)

Standard InChI Key:  XRQSXVAUGBUTOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4462730

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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: 575.68

Molecular Weight (Monoisotopic): 575.2795

AlogP: 6.88

#Rotatable Bonds: 9

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: 5.32

CX LogD: 5.32

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.26

Np Likeness Score: -0.53

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