methyl 3-(6-methoxy-1-p-tolyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-2-carboxamido)thiophene-2-carboxylate

ID: ALA4522589

Cas Number: 931941-76-3

PubChem CID: 20876928

Max Phase: Preclinical

Molecular Formula: C26H25N3O4S

Molecular Weight: 475.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)c1sccc1NC(=O)N1CCc2c([nH]c3ccc(OC)cc23)C1c1ccc(C)cc1

Standard InChI:  InChI=1S/C26H25N3O4S/c1-15-4-6-16(7-5-15)23-22-18(19-14-17(32-2)8-9-20(19)27-22)10-12-29(23)26(31)28-21-11-13-34-24(21)25(30)33-3/h4-9,11,13-14,23,27H,10,12H2,1-3H3,(H,28,31)

Standard InChI Key:  ZTXAQTUEIJEAPF-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522589

   methyl 3-(6-methoxy-1-(p-tolyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole-2-carboxamido)thiophene-2-carboxylate

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: 475.57

Molecular Weight (Monoisotopic): 475.1566

AlogP: 5.51

#Rotatable Bonds: 4

Polar Surface Area: 83.66

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.61

CX Basic pKa: ┄

CX LogP: 5.81

CX LogD: 5.81

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.38

Np Likeness Score: -1.20

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