4'-((N-(3-Fluorophenyl)pentanamido)methyl)-[1,1'-biphenyl]-2-carboxylic Acid

ID: ALA4778464

Chembl Id: CHEMBL4778464

PubChem CID: 71254998

Max Phase: Preclinical

Molecular Formula: C25H24FNO3

Molecular Weight: 405.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1cccc(F)c1

Standard InChI:  InChI=1S/C25H24FNO3/c1-2-3-11-24(28)27(21-8-6-7-20(26)16-21)17-18-12-14-19(15-13-18)22-9-4-5-10-23(22)25(29)30/h4-10,12-16H,2-3,11,17H2,1H3,(H,29,30)

Standard InChI Key:  NTBFPKUPAJIBLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4778464

   2-[4-[(3-fluoro-N-pentanoylanilino)methyl]phenyl]benzoic acid

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: 405.47

Molecular Weight (Monoisotopic): 405.1740

AlogP: 5.91

#Rotatable Bonds: 8

Polar Surface Area: 57.61

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 5.84

CX LogD: 2.52

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -1.28

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