9-(4-(2-((2-benzyl-1,3-dioxoisoindolin-5-yl)amino)-2-oxoethyl)phenoxy)nonanoic acid

ID: ALA5280150

Chembl Id: CHEMBL5280150

Max Phase: Preclinical

Molecular Formula: C32H34N2O6

Molecular Weight: 542.63

Names and Identifiers

Canonical SMILES:  O=C(O)CCCCCCCCOc1ccc(CC(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccccc2)C3=O)cc1

Standard InChI:  InChI=1S/C32H34N2O6/c35-29(20-23-13-16-26(17-14-23)40-19-9-4-2-1-3-8-12-30(36)37)33-25-15-18-27-28(21-25)32(39)34(31(27)38)22-24-10-6-5-7-11-24/h5-7,10-11,13-18,21H,1-4,8-9,12,19-20,22H2,(H,33,35)(H,36,37)

Standard InChI Key:  NSTKDZZBDIWEKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280150

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 542.63

Molecular Weight (Monoisotopic): 542.2417

AlogP: 5.86

#Rotatable Bonds: 15

Polar Surface Area: 113.01

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.83

CX Basic pKa:

CX LogP: 5.78

CX LogD: 3.26

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.18

Np Likeness Score: -0.93

References

1. Yue L, Shi Y, Su X, Ouyang L, Wang G, Ye T..  (2021)  Matrix metalloproteinases inhibitors in idiopathic pulmonary fibrosis: Medicinal chemistry perspectives.,  224  [PMID:34315043] [10.1016/j.ejmech.2021.113714]

Source

Source(1):

• Scientific Literature