5-((1-3-(9-Oxoacridin-10(9H)-yl)propyl)-1H-pyrrol-2-yl)methylene)pyrimidine-2,4,6(1H,3H,5H)-trione

ID: ALA4462752

PubChem CID: 155529381

Max Phase: Preclinical

Molecular Formula: C25H20N4O4

Molecular Weight: 440.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(=Cc2cccn2CCCn2c3ccccc3c(=O)c3ccccc32)C(=O)N1

Standard InChI:  InChI=1S/C25H20N4O4/c30-22-17-8-1-3-10-20(17)29(21-11-4-2-9-18(21)22)14-6-13-28-12-5-7-16(28)15-19-23(31)26-25(33)27-24(19)32/h1-5,7-12,15H,6,13-14H2,(H2,26,27,31,32,33)

Standard InChI Key:  HPGSMPKDUBOXTK-UHFFFAOYSA-N

Molfile:  

 
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    7.9421   -3.9233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4181   -3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0679   -2.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 28 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462752

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.46

Molecular Weight (Monoisotopic): 440.1485

AlogP: 2.80

#Rotatable Bonds: 5

Polar Surface Area: 102.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.83

CX Basic pKa: 0.72

CX LogP: 3.02

CX LogD: 2.36

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -0.83

References

1. Kaur M, Singh P..  (2019)  Targeting tyrosine kinase: Development of acridone - pyrrole - oxindole hybrids against human breast cancer.,  29  (1): [PMID:30446310] [10.1016/j.bmcl.2018.11.021]

Source

Source(1):

• Scientific Literature