5-(3,5-dimethoxyphenyl)-1-methyl-3-propyl-1,6-dihydro-7H-pyrazolo[4,3-d]pyrimidin-7-one

ID: ALA5278667

Chembl Id: CHEMBL5278667

Max Phase: Preclinical

Molecular Formula: C17H20N4O3

Molecular Weight: 328.37

Names and Identifiers

Canonical SMILES:  CCCc1nn(C)c2c(=O)[nH]c(-c3cc(OC)cc(OC)c3)nc12

Standard InChI:  InChI=1S/C17H20N4O3/c1-5-6-13-14-15(21(2)20-13)17(22)19-16(18-14)10-7-11(23-3)9-12(8-10)24-4/h7-9H,5-6H2,1-4H3,(H,18,19,22)

Standard InChI Key:  PJFXFFSYRXZKDQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5278667

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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: 328.37

Molecular Weight (Monoisotopic): 328.1535

AlogP: 2.29

#Rotatable Bonds: 5

Polar Surface Area: 82.03

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.69

CX Basic pKa: ┄

CX LogP: 1.94

CX LogD: 1.78

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.78

Np Likeness Score: -0.75

References

1. Xu T, Sun D, Chen Y, Chen Y, Ouyang L..  (2020)  Targeting mTOR for fighting diseases: A revisited review of mTOR inhibitors.,  199  [PMID:32416459] [10.1016/j.ejmech.2020.112391]

Source

Source(1):

• Scientific Literature