1-(6-(2H-1,2,3-triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl)-3-(2-chloro-7-(tetrahydrofuran-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl)urea

ID: ALA3806235

PubChem CID: 118540215

Max Phase: Preclinical

Molecular Formula: C19H15ClF3N9O2

Molecular Weight: 493.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1cnc(-n2nccn2)c(C(F)(F)F)c1)Nc1cnc2cc(Cl)nn2c1C1CCCO1

Standard InChI:  InChI=1S/C19H15ClF3N9O2/c20-14-7-15-24-9-12(16(31(15)30-14)13-2-1-5-34-13)29-18(33)28-10-6-11(19(21,22)23)17(25-8-10)32-26-3-4-27-32/h3-4,6-9,13H,1-2,5H2,(H2,28,29,33)

Standard InChI Key:  JPJNJCRHXRRUBG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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 24 25  1  0
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  4 29  1  0
  8 30  1  0
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 31 32  1  0
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 33 34  1  0
 34 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3806235

   1-[2-Chloro-7-(oxolan-2-yl)pyrazolo[1,5-a]pyrimidin-6-yl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)pyridin-3-yl]urea

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 493.84

Molecular Weight (Monoisotopic): 493.0989

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 124.15

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.70

CX Basic pKa: ┄

CX LogP: 2.57

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.44

Np Likeness Score: -1.69

References

1. Abdel-Magid AF..  (2016)  MALT1 Inhibitors May Potentially Treat Lymphomas and Autoimmune Disorders.,  7  (3): [PMID:26985302] [10.1021/acsmedchemlett.6b00015]

Source

Source(1):

• Scientific Literature