methyl 3-(6-chloro-1-(4-methoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-2-carboxamido)benzoate

ID: ALA4553124

PubChem CID: 50759040

Max Phase: Preclinical

Molecular Formula: C27H24ClN3O4

Molecular Weight: 489.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1cccc(NC(=O)N2CCc3c([nH]c4ccc(Cl)cc34)C2c2ccc(OC)cc2)c1

Standard InChI:  InChI=1S/C27H24ClN3O4/c1-34-20-9-6-16(7-10-20)25-24-21(22-15-18(28)8-11-23(22)30-24)12-13-31(25)27(33)29-19-5-3-4-17(14-19)26(32)35-2/h3-11,14-15,25,30H,12-13H2,1-2H3,(H,29,33)

Standard InChI Key:  VSJJADAJIRPUSG-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4553124

   methyl 3-{[6-chloro-1-(4-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]amino}benzoate

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: 489.96

Molecular Weight (Monoisotopic): 489.1455

AlogP: 5.80

#Rotatable Bonds: 4

Polar Surface Area: 83.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.92

CX Basic pKa: ┄

CX LogP: 5.34

CX LogD: 5.34

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.04

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