(3-{3-[(3,3-Diphenylpropyl)(4-methoxybenzoyl)amino]propyl}phenoxy)acetic acid

ID: ALA1941129

Chembl Id: CHEMBL1941129

PubChem CID: 56951184

Max Phase: Preclinical

Molecular Formula: C34H35NO5

Molecular Weight: 537.66

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N(CCCc2cccc(OCC(=O)O)c2)CCC(c2ccccc2)c2ccccc2)cc1

Standard InChI:  InChI=1S/C34H35NO5/c1-39-30-19-17-29(18-20-30)34(38)35(22-9-11-26-10-8-16-31(24-26)40-25-33(36)37)23-21-32(27-12-4-2-5-13-27)28-14-6-3-7-15-28/h2-8,10,12-20,24,32H,9,11,21-23,25H2,1H3,(H,36,37)

Standard InChI Key:  LNXLQFQNRWWWLC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1941129

   2-[3-[3-[3,3-Diphenylpropyl-(4-methoxybenzoyl)amino]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: 537.66

Molecular Weight (Monoisotopic): 537.2515

AlogP: 6.46

#Rotatable Bonds: 14

Polar Surface Area: 76.07

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.84

CX Basic pKa: ┄

CX LogP: 6.77

CX LogD: 3.53

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.20

Np Likeness Score: -0.74

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