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

ID: ALA4462587

PubChem CID: 155529054

Max Phase: Preclinical

Molecular Formula: C29H27Cl2N3O2

Molecular Weight: 520.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cccc(CN2CCOCC2)c1)N1CCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C29H27Cl2N3O2/c30-22-6-4-20(5-7-22)28-27-24(25-17-23(31)8-9-26(25)32-27)10-11-34(28)29(35)21-3-1-2-19(16-21)18-33-12-14-36-15-13-33/h1-9,16-17,28,32H,10-15,18H2

Standard InChI Key:  QZOONIXDQDCTSX-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4462587

   ---

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: 520.46

Molecular Weight (Monoisotopic): 519.1480

AlogP: 6.09

#Rotatable Bonds: 4

Polar Surface Area: 48.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 5.77

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.26

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