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

ID: ALA4759668

Chembl Id: CHEMBL4759668

PubChem CID: 162658108

Max Phase: Preclinical

Molecular Formula: C24H25NO4S

Molecular Weight: 423.53

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H25NO4S/c1-2-3-17-30(28,29)25(21-9-5-4-6-10-21)18-19-13-15-20(16-14-19)22-11-7-8-12-23(22)24(26)27/h4-16H,2-3,17-18H2,1H3,(H,26,27)

Standard InChI Key:  FNIAEMZFSREHLM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4759668

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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: 423.53

Molecular Weight (Monoisotopic): 423.1504

AlogP: 5.19

#Rotatable Bonds: 9

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 5.08

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.51

Np Likeness Score: -0.93

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