(6-chloro-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)(4-methoxyphenyl)methanone

ID: ALA4582890

PubChem CID: 117937396

Max Phase: Preclinical

Molecular Formula: C26H23ClN2O3

Molecular Weight: 446.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C26H23ClN2O3/c1-31-19-8-3-16(4-9-19)25-24-21(22-15-18(27)7-12-23(22)28-24)13-14-29(25)26(30)17-5-10-20(32-2)11-6-17/h3-12,15,25,28H,13-14H2,1-2H3

Standard InChI Key:  IYIPQDMNHILAIE-UHFFFAOYSA-N

Molfile:  

 
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   16.7902   -3.8688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.7784   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0654   -2.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6127   -4.1541    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   17.5032   -4.2681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5139   -5.0852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1322   -7.5505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4305   -7.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0941   -1.2991    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   18.2055   -3.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9147   -4.2509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6166   -3.8338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6063   -3.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8883   -2.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1894   -3.0362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.3080   -2.5971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.2963   -1.7800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4582890

   [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(4-methoxyphenyl)methanone

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: 446.93

Molecular Weight (Monoisotopic): 446.1397

AlogP: 5.63

#Rotatable Bonds: 4

Polar Surface Area: 54.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.13

CX LogD: 5.13

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.44

Np Likeness Score: -0.74

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