4'-((Pentyl(phenyl)amino)methyl)-[1,1'-biphenyl]-2-carboxylic Acid

ID: ALA4778075

Chembl Id: CHEMBL4778075

PubChem CID: 162644476

Max Phase: Preclinical

Molecular Formula: C25H27NO2

Molecular Weight: 373.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H27NO2/c1-2-3-9-18-26(22-10-5-4-6-11-22)19-20-14-16-21(17-15-20)23-12-7-8-13-24(23)25(27)28/h4-8,10-17H,2-3,9,18-19H2,1H3,(H,27,28)

Standard InChI Key:  RCUDEYIRZFFDSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778075

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 373.50

Molecular Weight (Monoisotopic): 373.2042

AlogP: 6.25

#Rotatable Bonds: 9

Polar Surface Area: 40.54

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.57

CX Basic pKa: 4.50

CX LogP: 5.85

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -0.70

References

1. Hernandez-Olmos V,Heering J,Planz V,Liu T,Kaps A,Rajkumar R,Gramzow M,Kaiser A,Schubert-Zsilavecz M,Parnham MJ,Windbergs M,Steinhilber D,Proschak E.  (2020)  First Structure-Activity Relationship Study of Potent BLT2 Agonists as Potential Wound-Healing Promoters.,  63  (20): [PMID:32946232] [10.1021/acs.jmedchem.0c00588]

Source

Source(1):

• Scientific Literature