5-(4-((heptyl(methyl)amino)methyl)phenyl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

ID: ALA5272926

Chembl Id: CHEMBL5272926

Max Phase: Preclinical

Molecular Formula: C25H33N5O

Molecular Weight: 419.57

Names and Identifiers

Canonical SMILES:  CCCCCCCN(C)Cc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1

Standard InChI:  InChI=1S/C25H33N5O/c1-5-6-7-8-9-14-29(4)17-19-10-12-20(13-11-19)23-22(18(2)3)25(31)30-24(28-23)21(15-26)16-27-30/h10-13,16,18,28H,5-9,14,17H2,1-4H3

Standard InChI Key:  UKXVHLNXXTWGHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272926

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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: 419.57

Molecular Weight (Monoisotopic): 419.2685

AlogP: 5.09

#Rotatable Bonds: 10

Polar Surface Area: 77.19

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.62

CX Basic pKa: 9.28

CX LogP: 4.82

CX LogD: 3.09

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.03

References

1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J..  (2021)  Pharmacological inhibition of KDM5A for cancer treatment.,  226  [PMID:34555614] [10.1016/j.ejmech.2021.113855]

Source

Source(1):

• Scientific Literature