2-(2-oxo-2-(4-phenylpiperazin-1-yl)ethylthio)-3-phenyl-3H-pyrimido[5,4-b]indol-4(5H)-one

ID: ALA4556653

PubChem CID: 4610973

Max Phase: Preclinical

Molecular Formula: C28H25N5O2S

Molecular Weight: 495.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H25N5O2S/c34-24(32-17-15-31(16-18-32)20-9-3-1-4-10-20)19-36-28-30-25-22-13-7-8-14-23(22)29-26(25)27(35)33(28)21-11-5-2-6-12-21/h1-14,29H,15-19H2

Standard InChI Key:  WOVORCLTHQFVFU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4556653

   2-((2-oxo-2-(4-phenylpiperazin-1-yl)ethyl)thio)-3-phenyl-3H-pyrimido[5,4-b]indol-4(5H)-one

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: 495.61

Molecular Weight (Monoisotopic): 495.1729

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 74.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.34

CX Basic pKa: 3.44

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.29

Np Likeness Score: -1.56

References

1.  (2012)  Entpd5 inhibitors, 

Source

Source(1):

• Patent Bioactivity Data