Methyl 4'-((N-Phenylpentanamido)methyl)-[1,1'-biphenyl]-2-carboxylate

ID: ALA4745616

Chembl Id: CHEMBL4745616

PubChem CID: 118432349

Max Phase: Preclinical

Molecular Formula: C26H27NO3

Molecular Weight: 401.51

Molecule Type: Unknown

Names and Identifiers

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

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

Standard InChI Key:  BCWFKCJJQDOIOO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745616

   methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate

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: 5.86

#Rotatable Bonds: 8

Polar Surface Area: 46.61

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.04

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.96

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