7-benzylidene-2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylsulfanyl]-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile

ID: ALA4564205

PubChem CID: 56698596

Max Phase: Preclinical

Molecular Formula: C27H20N4O2S

Molecular Weight: 464.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1c(SCc2cc(=O)[nH]c(=O)[nH]2)nc2c(c1-c1ccccc1)CC/C2=C\c1ccccc1

Standard InChI:  InChI=1S/C27H20N4O2S/c28-15-22-24(18-9-5-2-6-10-18)21-12-11-19(13-17-7-3-1-4-8-17)25(21)31-26(22)34-16-20-14-23(32)30-27(33)29-20/h1-10,13-14H,11-12,16H2,(H2,29,30,32,33)/b19-13+

Standard InChI Key:  ORXIWFKVGQVCOG-CPNJWEJPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4564205

   (7E)-7-benzylidene-2-[(2,4-dioxo-1H-pyrimidin-6-yl)methylsulfanyl]-4-phenyl-5,6-dihydrocyclopenta[b]pyridine-3-carbonitrile

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: 464.55

Molecular Weight (Monoisotopic): 464.1307

AlogP: 4.78

#Rotatable Bonds: 5

Polar Surface Area: 102.40

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.75

CX Basic pKa: 0.17

CX LogP: 5.12

CX LogD: 5.10

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -1.05

References

1.  (2017)  Arf6 inhibitors and methods of synthesis and use thereof, 

Source

Source(1):

• Patent Bioactivity Data