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

ID: ALA4792217

Chembl Id: CHEMBL4792217

PubChem CID: 162670867

Max Phase: Preclinical

Molecular Formula: C26H24F3NO3

Molecular Weight: 455.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C26H24F3NO3/c1-2-3-8-24(31)30(21-15-13-20(14-16-21)26(27,28)29)17-18-9-11-19(12-10-18)22-6-4-5-7-23(22)25(32)33/h4-7,9-16H,2-3,8,17H2,1H3,(H,32,33)

Standard InChI Key:  IFIKSJQFIUOCQB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4792217

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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: 455.48

Molecular Weight (Monoisotopic): 455.1708

AlogP: 6.79

#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: 6.57

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.41

Np Likeness Score: -1.12

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