6-(2-(2-(4-chlorophenylsulfonyl)ethylthio)pyrimidin-5-yl)-2,7-dimethylpyrazolo[1,5-a]pyrimidine

ID: ALA4538899

PubChem CID: 2820743

Max Phase: Preclinical

Molecular Formula: C20H18ClN5O2S2

Molecular Weight: 459.98

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc2ncc(-c3cnc(SCCS(=O)(=O)c4ccc(Cl)cc4)nc3)c(C)n2n1

Standard InChI:  InChI=1S/C20H18ClN5O2S2/c1-13-9-19-22-12-18(14(2)26(19)25-13)15-10-23-20(24-11-15)29-7-8-30(27,28)17-5-3-16(21)4-6-17/h3-6,9-12H,7-8H2,1-2H3

Standard InChI Key:  SMDOWNCVTVGCTA-UHFFFAOYSA-N

Molfile:  

 
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    9.6520   -3.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9338   -3.3916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3609   -3.3798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0771   -3.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6879   -3.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3491   -2.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5290   -2.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7584   -1.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4538899

   6-[2-[2-(4-Chlorophenyl)sulfonylethylsulfanyl]pyrimidin-5-yl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine

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: 459.98

Molecular Weight (Monoisotopic): 459.0590

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 90.11

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.59

CX LogP: 3.15

CX LogD: 3.15

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.32

Np Likeness Score: -2.10

References

1.  (2017)  Inhibitors of grb2-associated binding protein 1 (gab1) and methods of treating cancer using the same, 

Source

Source(1):

• Patent Bioactivity Data