N1-(4-(2-(Hydroxyamino)-2-oxoethyl)phenyl)-N6-phenyladipamide

ID: ALA4086545

Chembl Id: CHEMBL4086545

PubChem CID: 124087048

Max Phase: Preclinical

Molecular Formula: C20H23N3O4

Molecular Weight: 369.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(NC(=O)CCCCC(=O)Nc2ccccc2)cc1)NO

Standard InChI:  InChI=1S/C20H23N3O4/c24-18(21-16-6-2-1-3-7-16)8-4-5-9-19(25)22-17-12-10-15(11-13-17)14-20(26)23-27/h1-3,6-7,10-13,27H,4-5,8-9,14H2,(H,21,24)(H,22,25)(H,23,26)

Standard InChI Key:  WNIVNAQREARKSQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4086545

   ---

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: 369.42

Molecular Weight (Monoisotopic): 369.1689

AlogP: 2.87

#Rotatable Bonds: 9

Polar Surface Area: 107.53

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.86

CX Basic pKa: ┄

CX LogP: 2.19

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.31

Np Likeness Score: -0.69

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