Methyl 4-(2-hydroxy-1,4-dioxo-3-undecyl-1,4-dihydroacridin-9-yl)benzoate

ID: ALA5272690

Chembl Id: CHEMBL5272690

Max Phase: Preclinical

Molecular Formula: C32H35NO5

Molecular Weight: 513.63

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc(C(=O)OC)cc2)C1=O

Standard InChI:  InChI=1S/C32H35NO5/c1-3-4-5-6-7-8-9-10-11-15-24-29(34)28-27(31(36)30(24)35)26(23-14-12-13-16-25(23)33-28)21-17-19-22(20-18-21)32(37)38-2/h12-14,16-20,35H,3-11,15H2,1-2H3

Standard InChI Key:  YHLIMKKHQHLIKB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272690

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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: 513.63

Molecular Weight (Monoisotopic): 513.2515

AlogP: 7.80

#Rotatable Bonds: 12

Polar Surface Area: 93.56

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.42

CX Basic pKa: 1.30

CX LogP: 8.01

CX LogD: 6.04

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: 0.37

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