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

ID: ALA5286233

Chembl Id: CHEMBL5286233

Max Phase: Preclinical

Molecular Formula: C32H37NO5

Molecular Weight: 515.65

Names and Identifiers

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

Standard InChI:  InChI=1S/C32H37NO5/c1-4-5-6-7-8-9-10-11-12-16-23-30(34)29-28(32(36)31(23)35)27(22-15-13-14-17-24(22)33-29)21-18-19-25(37-2)26(20-21)38-3/h13-15,17-20,35H,4-12,16H2,1-3H3

Standard InChI Key:  RQTXOCNLJOMVJO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5286233

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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: 515.65

Molecular Weight (Monoisotopic): 515.2672

AlogP: 8.03

#Rotatable Bonds: 13

Polar Surface Area: 85.72

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 5.43

CX Basic pKa: 1.51

CX LogP: 7.69

CX LogD: 5.73

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.23

Np Likeness Score: 0.45

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