5-Methyl-9-phenyl-7-(phenylamino)phenanthridin-6(5H)-one

ID: ALA4764179

PubChem CID: 162662275

Max Phase: Preclinical

Molecular Formula: C26H20N2O

Molecular Weight: 376.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c(Nc3ccccc3)cc(-c3ccccc3)cc2c2ccccc21

Standard InChI:  InChI=1S/C26H20N2O/c1-28-24-15-9-8-14-21(24)22-16-19(18-10-4-2-5-11-18)17-23(25(22)26(28)29)27-20-12-6-3-7-13-20/h2-17,27H,1H3

Standard InChI Key:  XDDFIDKOMLLWLG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.1343   -3.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4212   -3.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8368   -4.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8430   -3.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   25.1171   -5.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5419   -5.1679    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.8219   -6.3898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5187   -7.6157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2930   -5.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5866   -6.3487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5524   -3.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764179

   ---

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: 376.46

Molecular Weight (Monoisotopic): 376.1576

AlogP: 6.10

#Rotatable Bonds: 3

Polar Surface Area: 34.03

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.99

CX LogD: 6.99

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.39

Np Likeness Score: -0.49

References

1. Rocchi D,Blázquez-Barbadillo C,Agamennone M,Laghezza A,Tortorella P,Vicente-Zurdo D,Rosales-Conrado N,Moyano P,Pino JD,González JF,Menéndez JC.  (2021)  Discovery of 7-aminophenanthridin-6-one as a new scaffold for matrix metalloproteinase inhibitors with multitarget neuroprotective activity.,  210  [PMID:33310289] [10.1016/j.ejmech.2020.113061]

Source

Source(1):

• Scientific Literature