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

ID: ALA4461033

Chembl Id: CHEMBL4461033

PubChem CID: 155317265

Max Phase: Preclinical

Molecular Formula: C31H37FN2O5S2

Molecular Weight: 600.78

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Sc3ccc(S(C)(=O)=O)cc3)c2)CC1

Standard InChI:  InChI=1S/C31H37FN2O5S2/c1-4-22(5-2)21-31(36)14-16-34(17-15-31)30(35)33-24-18-26(39-25-8-6-23(32)7-9-25)20-28(19-24)40-27-10-12-29(13-11-27)41(3,37)38/h6-13,18-20,22,36H,4-5,14-17,21H2,1-3H3,(H,33,35)

Standard InChI Key:  RGJMOGCHCNBDFX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4461033

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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: 600.78

Molecular Weight (Monoisotopic): 600.2128

AlogP: 7.36

#Rotatable Bonds: 10

Polar Surface Area: 95.94

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.77

CX Basic pKa: ┄

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: -1.28

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