3-(1-methyl-1H-pyrazol-4-yl)-5-((R)-3-methyl-4-((1R,2R)-2-methylcyclopropane-1-carbonyl)piperazin-1-yl)pyrazine-2-carbonitrile

ID: ALA4634634

Chembl Id: CHEMBL4634634

PubChem CID: 145704650

Max Phase: Preclinical

Molecular Formula: C19H23N7O

Molecular Weight: 365.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H]1C[C@H]1C(=O)N1CCN(c2cnc(C#N)c(-c3cnn(C)c3)n2)C[C@H]1C

Standard InChI:  InChI=1S/C19H23N7O/c1-12-6-15(12)19(27)26-5-4-25(10-13(26)2)17-9-21-16(7-20)18(23-17)14-8-22-24(3)11-14/h8-9,11-13,15H,4-6,10H2,1-3H3/t12-,13-,15-/m1/s1

Standard InChI Key:  GXEXIUKEWXZCEF-UMVBOHGHSA-N

Alternative Forms

1. Parent:

   

   ALA4634634

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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: 365.44

Molecular Weight (Monoisotopic): 365.1964

AlogP: 1.44

#Rotatable Bonds: 3

Polar Surface Area: 90.94

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.53

CX LogP: 1.50

CX LogD: 1.50

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.82

Np Likeness Score: -1.82

References

1. Zhou H, McGowan MA, Lipford K, Christopher M, Fradera X, Witter D, Lesburg CA, Li C, Methot JL, Lampe J, Achab A, Shaffer L, Goldenblatt P, Shah S, Bass A, Schroeder G, Chen D, Zeng H, Augustin MA, Katz JD..  (2020)  Discovery and optimization of heteroaryl piperazines as potent and selective PI3Kδ inhibitors.,  30  (1): [PMID:31757666] [10.1016/j.bmcl.2019.126715]

Source

Source(1):

• Scientific Literature