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

ID: ALA5289883

Chembl Id: CHEMBL5289883

Max Phase: Preclinical

Molecular Formula: C28H31NO3S

Molecular Weight: 461.63

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=C(O)C(=O)c2c(nc3ccccc3c2-c2ccsc2)C1=O

Standard InChI:  InChI=1S/C28H31NO3S/c1-2-3-4-5-6-7-8-9-10-14-21-26(30)25-24(28(32)27(21)31)23(19-16-17-33-18-19)20-13-11-12-15-22(20)29-25/h11-13,15-18,31H,2-10,14H2,1H3

Standard InChI Key:  RIRXDSQBKSSDKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289883

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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: 461.63

Molecular Weight (Monoisotopic): 461.2025

AlogP: 8.08

#Rotatable Bonds: 11

Polar Surface Area: 67.26

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.59

CX Basic pKa: 1.23

CX LogP: 7.79

CX LogD: 5.98

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.29

Np Likeness Score: -0.02

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