4-Chloro-4'-((N-phenylpentanamido)methyl)-[1,1'-biphenyl]-2-carboxylic Acid

ID: ALA4748657

Chembl Id: CHEMBL4748657

PubChem CID: 162649840

Max Phase: Preclinical

Molecular Formula: C25H24ClNO3

Molecular Weight: 421.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2ccc(Cl)cc2C(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C25H24ClNO3/c1-2-3-9-24(28)27(21-7-5-4-6-8-21)17-18-10-12-19(13-11-18)22-15-14-20(26)16-23(22)25(29)30/h4-8,10-16H,2-3,9,17H2,1H3,(H,29,30)

Standard InChI Key:  ZTZUFUYSTRZJEM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748657

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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: 421.92

Molecular Weight (Monoisotopic): 421.1445

AlogP: 6.43

#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: 3.50

CX Basic pKa: ┄

CX LogP: 6.30

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.46

Np Likeness Score: -1.11

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