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

ID: ALA3618200

Chembl Id: CHEMBL3618200

PubChem CID: 90309510

Max Phase: Preclinical

Molecular Formula: C30H27F2N3O6S

Molecular Weight: 595.62

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H27F2N3O6S/c31-21-3-1-20(2-4-21)30(37)13-15-35(16-14-30)29(36)34-23-17-26(40-24-7-5-22(32)6-8-24)19-27(18-23)41-25-9-11-28(12-10-25)42(33,38)39/h1-12,17-19,37H,13-16H2,(H,34,36)(H2,33,38,39)

Standard InChI Key:  CZCDHQVZWHDWFG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618200

   N-[3-(4-fluorophenoxy)-5-(4-sulfamoylphenoxy)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: 595.62

Molecular Weight (Monoisotopic): 595.1589

AlogP: 5.71

#Rotatable Bonds: 7

Polar Surface Area: 131.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.39

CX Basic pKa: ┄

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 4

Heavy Atoms: 42

QED Weighted: 0.25

Np Likeness Score: -1.11

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