3-isobutoxy-4-(3-(naphthalen-2-ylmethoxy)-4-nitrobenzamido)benzoic acid

ID: ALA5286777

Chembl Id: CHEMBL5286777

Max Phase: Preclinical

Molecular Formula: C29H26N2O7

Molecular Weight: 514.53

Names and Identifiers

Canonical SMILES:  CC(C)COc1cc(C(=O)O)ccc1NC(=O)c1ccc([N+](=O)[O-])c(OCc2ccc3ccccc3c2)c1

Standard InChI:  InChI=1S/C29H26N2O7/c1-18(2)16-37-26-15-23(29(33)34)9-11-24(26)30-28(32)22-10-12-25(31(35)36)27(14-22)38-17-19-7-8-20-5-3-4-6-21(20)13-19/h3-15,18H,16-17H2,1-2H3,(H,30,32)(H,33,34)

Standard InChI Key:  YKSDDGKVSDIIKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286777

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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: 514.53

Molecular Weight (Monoisotopic): 514.1740

AlogP: 6.31

#Rotatable Bonds: 10

Polar Surface Area: 128.00

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.94

CX Basic pKa: ┄

CX LogP: 6.31

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.19

Np Likeness Score: -1.06

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