5-(4-(2-(hexyl(methyl)amino)ethyl)phenyl)-6-isopropyl-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

ID: ALA4542928

Chembl Id: CHEMBL4542928

PubChem CID: 155551969

Max Phase: Preclinical

Molecular Formula: C25H33N5O

Molecular Weight: 419.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCN(C)CCc1ccc(-c2[nH]c3c(C#N)cnn3c(=O)c2C(C)C)cc1

Standard InChI:  InChI=1S/C25H33N5O/c1-5-6-7-8-14-29(4)15-13-19-9-11-20(12-10-19)23-22(18(2)3)25(31)30-24(28-23)21(16-26)17-27-30/h9-12,17-18,28H,5-8,13-15H2,1-4H3

Standard InChI Key:  MZLRXFKOAWCNNY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4542928

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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: 419.57

Molecular Weight (Monoisotopic): 419.2685

AlogP: 4.74

#Rotatable Bonds: 10

Polar Surface Area: 77.19

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.67

CX Basic pKa: 9.67

CX LogP: 4.56

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.84

References

1. Miyake Y, Itoh Y, Hatanaka A, Suzuma Y, Suzuki M, Kodama H, Arai Y, Suzuki T..  (2019)  Identification of novel lysine demethylase 5-selective inhibitors by inhibitor-based fragment merging strategy.,  27  (6): [PMID:30745098] [10.1016/j.bmc.2019.02.006]

Source

Source(1):

• Scientific Literature