N1-(4-(3,3,4,4,4-Pentafluoro-2-oxobutyl)phenyl)-N6-phenyladipamide

ID: ALA4084867

Chembl Id: CHEMBL4084867

PubChem CID: 137647546

Max Phase: Preclinical

Molecular Formula: C22H21F5N2O3

Molecular Weight: 456.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCCCC(=O)Nc1ccc(CC(=O)C(F)(F)C(F)(F)F)cc1)Nc1ccccc1

Standard InChI:  InChI=1S/C22H21F5N2O3/c23-21(24,22(25,26)27)18(30)14-15-10-12-17(13-11-15)29-20(32)9-5-4-8-19(31)28-16-6-2-1-3-7-16/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,28,31)(H,29,32)

Standard InChI Key:  RTGXLHQZZZLPMX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4084867

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 456.41

Molecular Weight (Monoisotopic): 456.1472

AlogP: 5.13

#Rotatable Bonds: 10

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.67

CX Basic pKa: ┄

CX LogP: 5.16

CX LogD: 5.16

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.74

References

1. Nikolaou A, Ninou I, Kokotou MG, Kaffe E, Afantitis A, Aidinis V, Kokotos G..  (2018)  Hydroxamic Acids Constitute a Novel Class of Autotaxin Inhibitors that Exhibit in Vivo Efficacy in a Pulmonary Fibrosis Model.,  61  (8): [PMID:29620892] [10.1021/acs.jmedchem.8b00232]

Source

Source(1):

• Scientific Literature