4-(3-isobutoxy-4-(3-isobutoxy-4-nitrobenzamido)benzamido)-3-isopropoxybenzoic acid

ID: ALA5272424

Chembl Id: CHEMBL5272424

Max Phase: Preclinical

Molecular Formula: C32H37N3O9

Molecular Weight: 607.66

Names and Identifiers

Canonical SMILES:  CC(C)COc1cc(C(=O)Nc2ccc(C(=O)O)cc2OC(C)C)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCC(C)C)c1

Standard InChI:  InChI=1S/C32H37N3O9/c1-18(2)16-42-27-13-21(30(36)34-25-11-8-23(32(38)39)15-28(25)44-20(5)6)7-10-24(27)33-31(37)22-9-12-26(35(40)41)29(14-22)43-17-19(3)4/h7-15,18-20H,16-17H2,1-6H3,(H,33,37)(H,34,36)(H,38,39)

Standard InChI Key:  XTKPSNIDFBEXMI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272424

   ---

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: 607.66

Molecular Weight (Monoisotopic): 607.2530

AlogP: 6.65

#Rotatable Bonds: 14

Polar Surface Area: 166.33

Molecular Species: ACID

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 6.54

CX LogD: 3.35

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.13

Np Likeness Score: -0.94

References

1. Algar S, Martín-Martínez M, González-Muñiz R..  (2021)  Evolution in non-peptide α-helix mimetics on the road to effective protein-protein interaction modulators.,  211  [PMID:33423841] [10.1016/j.ejmech.2020.113015]

Source

Source(1):

• Scientific Literature