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

ID: ALA4446353

Chembl Id: CHEMBL4446353

PubChem CID: 155317279

Max Phase: Preclinical

Molecular Formula: C34H40FN3O5

Molecular Weight: 589.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc4c(c3)CCN(C)C4=O)c2)CC1

Standard InChI:  InChI=1S/C34H40FN3O5/c1-4-23(5-2)22-34(41)13-16-38(17-14-34)33(40)36-26-19-29(42-27-8-6-25(35)7-9-27)21-30(20-26)43-28-10-11-31-24(18-28)12-15-37(3)32(31)39/h6-11,18-21,23,41H,4-5,12-17,22H2,1-3H3,(H,36,40)

Standard InChI Key:  KPOMAEBWHRSXCL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4446353

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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: 589.71

Molecular Weight (Monoisotopic): 589.2952

AlogP: 7.22

#Rotatable Bonds: 9

Polar Surface Area: 91.34

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.27

Np Likeness Score: -0.61

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