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

ID: ALA4754213

Chembl Id: CHEMBL4754213

PubChem CID: 162654469

Max Phase: Preclinical

Molecular Formula: C26H27NO3

Molecular Weight: 401.51

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H27NO3/c1-3-4-9-25(28)27(22-16-10-19(2)11-17-22)18-20-12-14-21(15-13-20)23-7-5-6-8-24(23)26(29)30/h5-8,10-17H,3-4,9,18H2,1-2H3,(H,29,30)

Standard InChI Key:  ZJHZCSQDFXNYPB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754213

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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: 401.51

Molecular Weight (Monoisotopic): 401.1991

AlogP: 6.08

#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: 6.21

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -1.02

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