methyl 3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate

ID: ALA5269229

Max Phase: Preclinical

Molecular Formula: C21H20N6O4

Molecular Weight: 420.43

Names and Identifiers

Canonical SMILES:  COC(=O)c1cnc2c(C(=O)Nc3c(C)n(C)n(-c4ccccc4)c3=O)cnn2c1C

Standard InChI:  InChI=1S/C21H20N6O4/c1-12-15(21(30)31-4)10-22-18-16(11-23-26(12)18)19(28)24-17-13(2)25(3)27(20(17)29)14-8-6-5-7-9-14/h5-11H,1-4H3,(H,24,28)

Standard InChI Key:  ZAJUGDTZXLOCPH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 24 30  1  0
 21 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5269229

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 420.43

Molecular Weight (Monoisotopic): 420.1546

AlogP: 1.87

#Rotatable Bonds: 4

Polar Surface Area: 112.52

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.95

CX Basic pKa: 0.46

CX LogP: 0.89

CX LogD: 0.89

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.50

Np Likeness Score: -1.85

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature