N-(3-(4-fluorophenoxy)-5-(4-(methylsulfonyl)phenoxy)phenyl)-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

ID: ALA3618199

Chembl Id: CHEMBL3618199

PubChem CID: 90309054

Max Phase: Preclinical

Molecular Formula: C31H28F2N2O6S

Molecular Weight: 594.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1ccc(Oc2cc(NC(=O)N3CCC(O)(c4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1

Standard InChI:  InChI=1S/C31H28F2N2O6S/c1-42(38,39)29-12-10-26(11-13-29)41-28-19-24(18-27(20-28)40-25-8-6-23(33)7-9-25)34-30(36)35-16-14-31(37,15-17-35)21-2-4-22(32)5-3-21/h2-13,18-20,37H,14-17H2,1H3,(H,34,36)

Standard InChI Key:  HKSAIBRUMCUWLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618199

   N-[3-(4-fluorophenoxy)-5-(4-methylsulfonylphenoxy)phenyl]-4-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 594.64

Molecular Weight (Monoisotopic): 594.1636

AlogP: 6.47

#Rotatable Bonds: 7

Polar Surface Area: 105.17

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.62

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.09

References

1. Kusumi K, Shinozaki K, Yamaura Y, Hashimoto A, Kurata H, Naganawa A, Ueda H, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T..  (2015)  Discovery of novel S1P2 antagonists. Part 2: Improving the profile of a series of 1,3-bis(aryloxy)benzene derivatives.,  25  (20): [PMID:26384288] [10.1016/j.bmcl.2015.09.022]

Source

Source(1):

• Scientific Literature