2-(1-(2-(N-p-tolylbenzamido)ethyl)piperidin-4-yloxy)acetic acid

ID: ALA3793911

Chembl Id: CHEMBL3793911

PubChem CID: 127029417

Max Phase: Preclinical

Molecular Formula: C23H28N2O4

Molecular Weight: 396.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(N(CCN2CCC(OCC(=O)O)CC2)C(=O)c2ccccc2)cc1

Standard InChI:  InChI=1S/C23H28N2O4/c1-18-7-9-20(10-8-18)25(23(28)19-5-3-2-4-6-19)16-15-24-13-11-21(12-14-24)29-17-22(26)27/h2-10,21H,11-17H2,1H3,(H,26,27)

Standard InChI Key:  BOQIBRQHNFTPDW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793911

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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: 396.49

Molecular Weight (Monoisotopic): 396.2049

AlogP: 3.21

#Rotatable Bonds: 8

Polar Surface Area: 70.08

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: 7.95

CX LogP: 0.18

CX LogD: 0.10

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.74

Np Likeness Score: -1.35

References

1. Hayashi R, Sakagami H, Koiwa M, Ito H, Miyamoto M, Isogaya M..  (2016)  Piperidine derivatives as nonprostanoid IP receptor agonists.,  26  (9): [PMID:26996371] [10.1016/j.bmcl.2016.03.009]

2. Hayashi R, Ito H, Ishigaki T, Morita Y, Miyamoto M, Isogaya M..  (2016)  Piperidine derivatives as nonprostanoid IP receptor agonists 2.,  26  (12): [PMID:27133594] [10.1016/j.bmcl.2016.04.043]

Source

Source(1):

• Scientific Literature