2-Hydroxy-9-(3,4-dimethylphenyl)-3-undecylacridine-1,4-dione

ID: ALA5272604

Chembl Id: CHEMBL5272604

Max Phase: Preclinical

Molecular Formula: C32H37NO3

Molecular Weight: 483.65

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc(C)c(C)c2)C1=O

Standard InChI:  InChI=1S/C32H37NO3/c1-4-5-6-7-8-9-10-11-12-16-25-30(34)29-28(32(36)31(25)35)27(23-19-18-21(2)22(3)20-23)24-15-13-14-17-26(24)33-29/h13-15,17-20,35H,4-12,16H2,1-3H3

Standard InChI Key:  UBAZXFXGGKNBIM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272604

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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: 483.65

Molecular Weight (Monoisotopic): 483.2773

AlogP: 8.63

#Rotatable Bonds: 11

Polar Surface Area: 67.26

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.79

CX Basic pKa: 1.55

CX LogP: 9.03

CX LogD: 7.42

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: 0.28

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