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

ID: ALA4536443

Chembl Id: CHEMBL4536443

PubChem CID: 155548682

Max Phase: Preclinical

Molecular Formula: C24H31N5O

Molecular Weight: 405.55

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H31N5O/c1-5-6-7-8-13-28(4)16-18-9-11-19(12-10-18)22-21(17(2)3)24(30)29-23(27-22)20(14-25)15-26-29/h9-12,15,17,27H,5-8,13,16H2,1-4H3

Standard InChI Key:  HJWSLDFYCQJXLZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4536443

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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: 405.55

Molecular Weight (Monoisotopic): 405.2529

AlogP: 4.70

#Rotatable Bonds: 9

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: 10.62

CX Basic pKa: 9.28

CX LogP: 4.37

CX LogD: 2.65

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: -1.06

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