4-((3-methoxyacridin-9-ylamino)methyl)-N-phenylbenzamide

ID: ALA4514128

PubChem CID: 155539262

Max Phase: Preclinical

Molecular Formula: C28H23N3O2

Molecular Weight: 433.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c(NCc3ccc(C(=O)Nc4ccccc4)cc3)c3ccccc3nc2c1

Standard InChI:  InChI=1S/C28H23N3O2/c1-33-22-15-16-24-26(17-22)31-25-10-6-5-9-23(25)27(24)29-18-19-11-13-20(14-12-19)28(32)30-21-7-3-2-4-8-21/h2-17H,18H2,1H3,(H,29,31)(H,30,32)

Standard InChI Key:  QSBRTCFLXGPXOC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.0250    3.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7374    2.0096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4470    1.6058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1529    2.0192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.8406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    3.2407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -3.2936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4877   -4.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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 29 30  1  0
 30 31  2  0
 31 26  1  0
 12 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514128

   ---

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: 433.51

Molecular Weight (Monoisotopic): 433.1790

AlogP: 6.26

#Rotatable Bonds: 6

Polar Surface Area: 63.25

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.19

CX LogP: 5.64

CX LogD: 4.19

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -1.00

References

1. Zhang B, Dou Z, Xiong Z, Wang N, He S, Yan X, Jin H..  (2019)  Design, synthesis and biological research of novel N-phenylbenzamide-4-methylamine acridine derivatives as potential topoisomerase I/II and apoptosis-inducing agents.,  29  (23): [PMID:31635931] [10.1016/j.bmcl.2019.126714]

Source

Source(1):

• Scientific Literature