9-(4-(Benzyloxy)-3-bromophenyl)-3,3,6,6-tetramethyl-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione

ID: ALA4159304

PubChem CID: 125901851

Max Phase: Preclinical

Molecular Formula: C30H32BrNO3

Molecular Weight: 534.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCc2ccccc2)c(Br)c1

Standard InChI:  InChI=1S/C30H32BrNO3/c1-29(2)13-21-27(23(33)15-29)26(28-22(32-21)14-30(3,4)16-24(28)34)19-10-11-25(20(31)12-19)35-17-18-8-6-5-7-9-18/h5-12,26,32H,13-17H2,1-4H3

Standard InChI Key:  FZXNYYQLUNUVND-UHFFFAOYSA-N

Molfile:  

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   14.2844  -21.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6944  -20.8009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8768  -24.0797    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4159304

   ---

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: 534.49

Molecular Weight (Monoisotopic): 533.1566

AlogP: 7.00

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.92

CX LogD: 5.92

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.46

Np Likeness Score: -0.52

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