2-Hydroxy-5-((4-methoxyphenyl)amino)-3-undecylcyclohexa-2,5-diene-1,4-dione

ID: ALA5279600

Chembl Id: CHEMBL5279600

Max Phase: Preclinical

Molecular Formula: C24H33NO4

Molecular Weight: 399.53

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2ccc(OC)cc2)C1=O

Standard InChI:  InChI=1S/C24H33NO4/c1-3-4-5-6-7-8-9-10-11-12-20-23(27)21(17-22(26)24(20)28)25-18-13-15-19(29-2)16-14-18/h13-17,25,28H,3-12H2,1-2H3

Standard InChI Key:  JVGILWXJEYOTQF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279600

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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: 399.53

Molecular Weight (Monoisotopic): 399.2410

AlogP: 5.88

#Rotatable Bonds: 13

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.82

CX Basic pKa:

CX LogP: 6.10

CX LogD: 4.52

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.32

Np Likeness Score: 0.78

References

1. Martín-Acosta P, Cuadrado I, González-Cofrade L, Pestano R, Hortelano S, de Las Heras B, Estévez-Braun A..  (2023)  Synthesis of Quinoline and Dihydroquinoline Embelin Derivatives as Cardioprotective Agents.,  86  (2.0): [PMID:36749898] [10.1021/acs.jnatprod.2c00924]

Source

Source(1):

• Scientific Literature