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

ID: ALA5280520

Chembl Id: CHEMBL5280520

Max Phase: Preclinical

Molecular Formula: C23H30N2O5

Molecular Weight: 414.50

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C=C(Nc2cccc([N+](=O)[O-])c2)C1=O

Standard InChI:  InChI=1S/C23H30N2O5/c1-2-3-4-5-6-7-8-9-10-14-19-22(27)20(16-21(26)23(19)28)24-17-12-11-13-18(15-17)25(29)30/h11-13,15-16,24,28H,2-10,14H2,1H3

Standard InChI Key:  SHERTPNPBFMGKC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280520

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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: 414.50

Molecular Weight (Monoisotopic): 414.2155

AlogP: 5.78

#Rotatable Bonds: 13

Polar Surface Area: 109.54

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.55

CX Basic pKa:

CX LogP: 6.20

CX LogD: 4.36

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.18

Np Likeness Score: 0.34

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