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

ID: ALA4590898

Cas Number: 865679-96-5

PubChem CID: 50759119

Max Phase: Preclinical

Molecular Formula: C26H24ClN3O3

Molecular Weight: 461.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccccc2OC)cc1

Standard InChI:  InChI=1S/C26H24ClN3O3/c1-32-18-10-7-16(8-11-18)25-24-19(20-15-17(27)9-12-21(20)28-24)13-14-30(25)26(31)29-22-5-3-4-6-23(22)33-2/h3-12,15,25,28H,13-14H2,1-2H3,(H,29,31)

Standard InChI Key:  ZVXJCRMFNNLDIB-UHFFFAOYSA-N

Molfile:  

 
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   29.9690   -2.9086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.7045   -4.9407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.3961   -3.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.1091   -4.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1178   -4.9207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8299   -5.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5332   -4.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5198   -4.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8071   -3.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7929   -2.8681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.4933   -2.4472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2848   -1.1546    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   29.3228   -7.4061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.6211   -7.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4590898

   6-Chloro-N-(2-methoxyphenyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydro-2H-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: 461.95

Molecular Weight (Monoisotopic): 461.1506

AlogP: 6.02

#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: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.07

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