2-Hydroxy-7-methoxy-9-(4-nitrophenyl)-3-undecylacridine-1,4-dione

ID: ALA5289918

Chembl Id: CHEMBL5289918

Max Phase: Preclinical

Molecular Formula: C31H34N2O6

Molecular Weight: 530.62

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccc(OC)cc3c2-c2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C31H34N2O6/c1-3-4-5-6-7-8-9-10-11-12-23-29(34)28-27(31(36)30(23)35)26(20-13-15-21(16-14-20)33(37)38)24-19-22(39-2)17-18-25(24)32-28/h13-19,35H,3-12H2,1-2H3

Standard InChI Key:  SKWZUJWCTRRYRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289918

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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: 530.62

Molecular Weight (Monoisotopic): 530.2417

AlogP: 7.93

#Rotatable Bonds: 13

Polar Surface Area: 119.63

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.26

CX Basic pKa: 1.23

CX LogP: 7.79

CX LogD: 5.66

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.14

Np Likeness Score: 0.10

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