4-(2-ethylbutyl)-N-(3-(4-fluorophenoxy)phenyl)-4-hydroxypiperidine-1-carboxamide

ID: ALA3401375

Chembl Id: CHEMBL3401375

PubChem CID: 23071856

Max Phase: Preclinical

Molecular Formula: C24H31FN2O3

Molecular Weight: 414.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)CC1(O)CCN(C(=O)Nc2cccc(Oc3ccc(F)cc3)c2)CC1

Standard InChI:  InChI=1S/C24H31FN2O3/c1-3-18(4-2)17-24(29)12-14-27(15-13-24)23(28)26-20-6-5-7-22(16-20)30-21-10-8-19(25)9-11-21/h5-11,16,18,29H,3-4,12-15,17H2,1-2H3,(H,26,28)

Standard InChI Key:  QDTNDGDKXXSUJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3401375

   4-(2-ethylbutyl)-N-[3-(4-fluorophenoxy)phenyl]-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: 414.52

Molecular Weight (Monoisotopic): 414.2319

AlogP: 5.80

#Rotatable Bonds: 7

Polar Surface Area: 61.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.97

CX Basic pKa: ┄

CX LogP: 4.71

CX LogD: 4.71

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.10

References

1. Kusumi K, Shinozaki K, Kanaji T, Kurata H, Naganawa A, Otsuki K, Matsushita T, Sekiguchi T, Kakuuchi A, Seko T..  (2015)  Discovery of novel S1P2 antagonists. Part 1: discovery of 1,3-bis(aryloxy)benzene derivatives.,  25  (7): [PMID:25746814] [10.1016/j.bmcl.2015.02.029]

2.  (2015)  Phenyl derivative, 

Source

Source(2):

• Scientific Literature
• BindingDB Database