3-(4-((N-Phenylpentanamido)methyl)phenyl)isonicotinic Acid

ID: ALA4744319

Chembl Id: CHEMBL4744319

PubChem CID: 162648232

Max Phase: Preclinical

Molecular Formula: C24H24N2O3

Molecular Weight: 388.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC(=O)N(Cc1ccc(-c2cnccc2C(=O)O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C24H24N2O3/c1-2-3-9-23(27)26(20-7-5-4-6-8-20)17-18-10-12-19(13-11-18)22-16-25-15-14-21(22)24(28)29/h4-8,10-16H,2-3,9,17H2,1H3,(H,28,29)

Standard InChI Key:  LJFUHCSHHFCGQQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4744319

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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: 388.47

Molecular Weight (Monoisotopic): 388.1787

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 70.50

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.65

CX Basic pKa: 2.16

CX LogP: 4.26

CX LogD: 1.12

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.58

Np Likeness Score: -1.03

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