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

ID: ALA4582996

PubChem CID: 50759068

Max Phase: Preclinical

Molecular Formula: C26H24ClN3O3

Molecular Weight: 461.95

Molecule Type: Unknown

Names and Identifiers

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

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

Standard InChI Key:  MMZWBGOFUUIUSC-UHFFFAOYSA-N

Molfile:  

 
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   18.0135  -23.0334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   20.8665  -24.6298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8752  -25.4454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   22.2906  -25.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2772  -24.6054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5646  -24.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0803  -27.9308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.3785  -28.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0422  -21.6793    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   23.0041  -25.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.0159  -26.6422    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:

   

   ALA4582996

   6-Chloro-N,1-bis(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: 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: 13.90

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.94

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