2-Hydroxy-6,8-dimethyl-9-(4-nitrophenyl)-3-undecyl-9,10-dihydroacridine-1,4-dione

ID: ALA5270805

Chembl Id: CHEMBL5270805

Max Phase: Preclinical

Molecular Formula: C32H38N2O5

Molecular Weight: 530.67

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)C2=C(Nc3cc(C)cc(C)c3C2c2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C32H38N2O5/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/h14-19,27,33,36H,4-13H2,1-3H3

Standard InChI Key:  TZMZAUFSUGPEJV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270805

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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: 530.67

Molecular Weight (Monoisotopic): 530.2781

AlogP: 7.91

#Rotatable Bonds: 12

Polar Surface Area: 109.54

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.55

CX Basic pKa:

CX LogP: 8.65

CX LogD: 6.80

Aromatic Rings: 2

Heavy Atoms: 39

QED Weighted: 0.12

Np Likeness Score: 0.11

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