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

ID: ALA4582384

PubChem CID: 155561846

Max Phase: Preclinical

Molecular Formula: C30H30ClN3O3

Molecular Weight: 516.04

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C2c3[nH]c4ccc(Cl)cc4c3CCN2C(=O)c2cccc(CN3CCOCC3)c2)cc1

Standard InChI:  InChI=1S/C30H30ClN3O3/c1-36-24-8-5-21(6-9-24)29-28-25(26-18-23(31)7-10-27(26)32-28)11-12-34(29)30(35)22-4-2-3-20(17-22)19-33-13-15-37-16-14-33/h2-10,17-18,29,32H,11-16,19H2,1H3

Standard InChI Key:  JJSULASEFNWXIH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4582384

   ---

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: 516.04

Molecular Weight (Monoisotopic): 515.1976

AlogP: 5.45

#Rotatable Bonds: 5

Polar Surface Area: 57.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 6.02

CX LogP: 5.01

CX LogD: 4.99

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.38

Np Likeness Score: -1.22

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