2-(3-(3-(5-benzhydryl-2-oxopyridin-1(2H)-yl)propyl)phenoxy)acetic acid

ID: ALA1941116

Chembl Id: CHEMBL1941116

PubChem CID: 24961406

Max Phase: Preclinical

Molecular Formula: C29H27NO4

Molecular Weight: 453.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)COc1cccc(CCCn2cc(C(c3ccccc3)c3ccccc3)ccc2=O)c1

Standard InChI:  InChI=1S/C29H27NO4/c31-27-17-16-25(29(23-11-3-1-4-12-23)24-13-5-2-6-14-24)20-30(27)18-8-10-22-9-7-15-26(19-22)34-21-28(32)33/h1-7,9,11-17,19-20,29H,8,10,18,21H2,(H,32,33)

Standard InChI Key:  VZKQWUSMUDKQQO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1941116

   (3-{3-[5-(diphenylmethyl)-2-oxo-1(2H)-pyridinyl]propyl}phenoxy)acetic acid

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: 453.54

Molecular Weight (Monoisotopic): 453.1940

AlogP: 5.12

#Rotatable Bonds: 10

Polar Surface Area: 68.53

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.84

CX Basic pKa: ┄

CX LogP: 5.26

CX LogD: 2.02

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -0.71

References

1. Ito S, Terasaka T, Zenkoh T, Matsuda H, Hayashida H, Nagata H, Imamura Y, Kobayashi M, Takeuchi M, Ohta M..  (2012)  Discovery of novel and potent CRTH2 antagonists.,  22  (2): [PMID:22178554] [10.1016/j.bmcl.2011.11.079]

Source

Source(1):

• Scientific Literature