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

ID: ALA3618198

Chembl Id: CHEMBL3618198

PubChem CID: 122190864

Max Phase: Preclinical

Molecular Formula: C29H25F2N3O4

Molecular Weight: 517.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(Oc2ccncc2)cc(Oc2ccc(F)cc2)c1)N1CCC(O)(c2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C29H25F2N3O4/c30-21-3-1-20(2-4-21)29(36)11-15-34(16-12-29)28(35)33-23-17-26(37-24-7-5-22(31)6-8-24)19-27(18-23)38-25-9-13-32-14-10-25/h1-10,13-14,17-19,36H,11-12,15-16H2,(H,33,35)

Standard InChI Key:  JNQJEJOYNMPQBZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3618198

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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: 517.53

Molecular Weight (Monoisotopic): 517.1813

AlogP: 6.46

#Rotatable Bonds: 6

Polar Surface Area: 83.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.62

CX Basic pKa: 5.94

CX LogP: 4.36

CX LogD: 4.35

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.31

Np Likeness Score: -1.01

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