2-Hydroxy-6,8-dimethyl-9-(4-nitrophenyl)-3-undecylacridine-1,4-dione

ID: ALA5271566

Chembl Id: CHEMBL5271566

Max Phase: Preclinical

Molecular Formula: C32H36N2O5

Molecular Weight: 528.65

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3cc(C)cc(C)c3c2-c2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C32H36N2O5/c1-4-5-6-7-8-9-10-11-12-13-24-30(35)29-28(32(37)31(24)36)27(22-14-16-23(17-15-22)34(38)39)26-21(3)18-20(2)19-25(26)33-29/h14-19,36H,4-13H2,1-3H3

Standard InChI Key:  NAKQBKLHAHQLSH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271566

   ---

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: 528.65

Molecular Weight (Monoisotopic): 528.2624

AlogP: 8.54

#Rotatable Bonds: 12

Polar Surface Area: 110.40

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.46

CX Basic pKa: 2.04

CX LogP: 8.97

CX LogD: 7.04

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: 0.05

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