4-(5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl)benzoic acid

ID: ALA5266585

Chembl Id: CHEMBL5266585

Max Phase: Preclinical

Molecular Formula: C22H20F3N3O4

Molecular Weight: 447.41

Names and Identifiers

Canonical SMILES:  COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)O)cc4)cc3N2)cc1OC

Standard InChI:  InChI=1S/C22H20F3N3O4/c1-31-17-8-7-14(9-18(17)32-2)15-10-19(22(23,24)25)28-20(26-15)11-16(27-28)12-3-5-13(6-4-12)21(29)30/h3-9,11,15,19,26H,10H2,1-2H3,(H,29,30)

Standard InChI Key:  MESKKBXCOVYHKM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5266585

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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: 447.41

Molecular Weight (Monoisotopic): 447.1406

AlogP: 4.93

#Rotatable Bonds: 5

Polar Surface Area: 85.61

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.96

CX Basic pKa: 2.96

CX LogP: 3.65

CX LogD: 0.81

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.85

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