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

ID: ALA5272383

Chembl Id: CHEMBL5272383

Max Phase: Preclinical

Molecular Formula: C30H32N2O5

Molecular Weight: 500.60

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccc([N+](=O)[O-])cc2)C1=O

Standard InChI:  InChI=1S/C30H32N2O5/c1-2-3-4-5-6-7-8-9-10-14-23-28(33)27-26(30(35)29(23)34)25(22-13-11-12-15-24(22)31-27)20-16-18-21(19-17-20)32(36)37/h11-13,15-19,34H,2-10,14H2,1H3

Standard InChI Key:  PVYLFMQNXMEJPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272383

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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: 500.60

Molecular Weight (Monoisotopic): 500.2311

AlogP: 7.92

#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: 5.34

CX Basic pKa: 1.18

CX LogP: 7.95

CX LogD: 5.90

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.15

Np Likeness Score: 0.13

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