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

ID: ALA4514873

Cas Number: 1031540-29-0

PubChem CID: 50759098

Max Phase: Preclinical

Molecular Formula: C27H26ClN3O4

Molecular Weight: 491.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)Nc2ccc(OC)cc2OC)cc1

Standard InChI:  InChI=1S/C27H26ClN3O4/c1-33-18-7-4-16(5-8-18)26-25-20(21-14-17(28)6-10-22(21)29-25)12-13-31(26)27(32)30-23-11-9-19(34-2)15-24(23)35-3/h4-11,14-15,26,29H,12-13H2,1-3H3,(H,30,32)

Standard InChI Key:  ZXMDULRSHHXKIU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514873

   6-Chloro-N-(2,4-dimethoxyphenyl)-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: 491.98

Molecular Weight (Monoisotopic): 491.1612

AlogP: 6.03

#Rotatable Bonds: 5

Polar Surface Area: 75.82

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.99

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