5-(3-(2-cyclopropoxypyridin-4-yl)-5-(1-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-6-yloxy)-2-methylpentan-2-ol

ID: ALA4764221

PubChem CID: 162661098

Max Phase: Preclinical

Molecular Formula: C24H28N6O3

Molecular Weight: 448.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2nc3c(-c4ccnc(OC5CC5)c4)cnn3cc2OCCCC(C)(C)O)cn1

Standard InChI:  InChI=1S/C24H28N6O3/c1-24(2,31)8-4-10-32-20-15-30-23(28-22(20)17-12-26-29(3)14-17)19(13-27-30)16-7-9-25-21(11-16)33-18-5-6-18/h7,9,11-15,18,31H,4-6,8,10H2,1-3H3

Standard InChI Key:  YFUNSPWUHJGDOO-UHFFFAOYSA-N

Molfile:  

 
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   19.4208  -26.7783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1104  -22.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   16.4053  -21.3013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764221

   ---

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: 448.53

Molecular Weight (Monoisotopic): 448.2223

AlogP: 3.66

#Rotatable Bonds: 9

Polar Surface Area: 99.59

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.03

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -0.91

References

1. Miwa S,Yokota M,Ueyama Y,Maeda K,Ogoshi Y,Seki N,Ogawa N,Nishihata J,Nomura A,Adachi T,Kitao Y,Nozawa K,Ishikawa T,Ukaji Y,Shiozaki M.  (2021)  Discovery of Selective Transforming Growth Factor β Type II Receptor Inhibitors as Antifibrosis Agents.,  12  (5.0): [PMID:34055221] [10.1021/acsmedchemlett.0c00679]

Source

Source(1):

• Scientific Literature