(6-chloro-1-(4-methoxyphenyl)-3,4-dihydro-1H-pyrido[3,4-b]indol-2(9H)-yl)(2-(trifluoromethyl)phenyl)methanone

ID: ALA4571580

PubChem CID: 117937361

Max Phase: Preclinical

Molecular Formula: C26H20ClF3N2O2

Molecular Weight: 484.91

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2ccccc2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C26H20ClF3N2O2/c1-34-17-9-6-15(7-10-17)24-23-18(20-14-16(27)8-11-22(20)31-23)12-13-32(24)25(33)19-4-2-3-5-21(19)26(28,29)30/h2-11,14,24,31H,12-13H2,1H3

Standard InChI Key:  NBYMFQZQHQMGAC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4571580

   [6-Chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-[2-(trifluoromethyl)phenyl]methanone

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: 484.91

Molecular Weight (Monoisotopic): 484.1165

AlogP: 6.64

#Rotatable Bonds: 3

Polar Surface Area: 45.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.35

Np Likeness Score: -1.00

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