N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxamide

ID: ALA4461090

PubChem CID: 50759035

Max Phase: Preclinical

Molecular Formula: C26H25N3O3

Molecular Weight: 427.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccccc4c3CCN2C(=O)Nc2ccccc2OC)cc1

Standard InChI:  InChI=1S/C26H25N3O3/c1-31-18-13-11-17(12-14-18)25-24-20(19-7-3-4-8-21(19)27-24)15-16-29(25)26(30)28-22-9-5-6-10-23(22)32-2/h3-14,25,27H,15-16H2,1-2H3,(H,28,30)

Standard InChI Key:  OIOQNNZXASNPDE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   42.7257  -14.2611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.7139  -13.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   44.1410  -14.2426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   44.8540  -14.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.8626  -15.4575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5748  -15.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2781  -15.4389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.2647  -14.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5520  -14.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.5377  -13.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.2382  -12.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.0677  -17.9429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   41.3660  -18.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  8 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4461090

   N-(2-Methoxyphenyl)-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-B]indole-2-carboxamide

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: 427.50

Molecular Weight (Monoisotopic): 427.1896

AlogP: 5.36

#Rotatable Bonds: 4

Polar Surface Area: 66.59

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.82

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -0.85

References

1. Tikhmyanova N, Paparoidamis N, Romero-Masters J, Feng X, Mohammed FS, Reddy PAN, Kenney SC, Lieberman PM, Salvino JM..  (2019)  Development of a novel inducer for EBV lytic therapy.,  29  (16): [PMID:31255485] [10.1016/j.bmcl.2019.06.034]

Source

Source(1):

• Scientific Literature