4-((4-(8-Oxo-7,8,9,10,11,12-hexahydrobenzo[c]acridin-7-yl)phenoxy)methyl)benzoic acid

ID: ALA4162185

PubChem CID: 145956501

Max Phase: Preclinical

Molecular Formula: C31H25NO4

Molecular Weight: 475.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CCCC2=C1C(c1ccc(OCc3ccc(C(=O)O)cc3)cc1)c1ccc3ccccc3c1N2

Standard InChI:  InChI=1S/C31H25NO4/c33-27-7-3-6-26-29(27)28(25-17-14-20-4-1-2-5-24(20)30(25)32-26)21-12-15-23(16-13-21)36-18-19-8-10-22(11-9-19)31(34)35/h1-2,4-5,8-17,28,32H,3,6-7,18H2,(H,34,35)

Standard InChI Key:  OEWSFPVLNFZYKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4162185

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 475.54

Molecular Weight (Monoisotopic): 475.1784

AlogP: 6.68

#Rotatable Bonds: 5

Polar Surface Area: 75.63

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.06

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 2.61

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.34

Np Likeness Score: -0.45

References

1. Xiong H, Han J, Wang J, Lu W, Wang C, Chen Y, Fulin Lian, Zhang N, Liu YC, Zhang C, Ding H, Jiang H, Lu W, Luo C, Zhou B..  (2018)  Discovery of 1,8-acridinedione derivatives as novel GCN5 inhibitors via high throughput screening.,  151  [PMID:29665527] [10.1016/j.ejmech.2018.02.005]

Source

Source(1):

• Scientific Literature